2-[(4-(3-methylphenyl)-5-{[(4-methylphenyl)sulfanyl]methyl}-4h-1,2,4-triazol-3-yl)sulfanyl]-n-[2-(trifluoromethyl)phenyl]acetamide (C26H23F3N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)NC4=CC=CC=C4C(F)(F)F

InChI

InChI=1S/C26H23F3N4OS2/c1-17-10-12-20(13-11-17)35-15-23-31-32-25(33(23)19-7-5-6-18(2)14-19)36-16-24(34)30-22-9-4-3-8-21(22)26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,34)

InChIKey

IEOCLOPMJRHAOB-UHFFFAOYSA-N

Compound name

2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.133776	220.1
[M+Na]+	551.115718	229.0
[M-H]-	527.119224	225.2
[M+NH4]+	546.160323	224.5
[M+K]+	567.089658	218.4
[M+H-H2O]+	511.123760	207.5
[M+HCOO]-	573.124701	225.9
[M+CH3COO]-	587.140351	226.1
[M+Na-2H]-	549.101166	216.4
[M]+	528.12595142	221.7
[M]-	528.12704858	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.133776

220.1

[M+Na]+

551.115718

229.0

[M-H]-

527.119224

225.2

[M+NH4]+

546.160323

224.5

[M+K]+

567.089658

218.4

[M+H-H2O]+

511.123760

207.5

[M+HCOO]-

573.124701

225.9

[M+CH3COO]-

587.140351

226.1

[M+Na-2H]-

549.101166

216.4

[M]+

528.12595142

221.7

[M]-

528.12704858

221.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[(4-(3-methylphenyl)-5-{[(4-methylphenyl)sulfanyl]methyl}-4h-1,2,4-triazol-3-yl)sulfanyl]-n-[2-(trifluoromethyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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