PubChemLite - 2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-n-[3-(trifluoromethyl)phenyl]acetamide (C25H21F3N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C25H21F3N4OS2/c1-17-10-12-21(13-11-17)34-15-22-30-31-24(32(22)20-8-3-2-4-9-20)35-16-23(33)29-19-7-5-6-18(14-19)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33)

InChIKey

QITFDBHEHGCEJS-UHFFFAOYSA-N

Compound name

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(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]+	515.11818	215.3
[M+Na]+	537.10012	223.8
[M-H]-	513.10362	220.2
[M+NH4]+	532.14472	219.9
[M+K]+	553.07406	213.5
[M+H-H2O]+	497.10816	202.7
[M+HCOO]-	559.10910	221.5
[M+CH3COO]-	573.12475	221.5
[M+Na-2H]-	535.08557	212.7
[M]+	514.11035	216.1
[M]-	514.11145	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.11818

215.3

[M+Na]+

537.10012

223.8

[M-H]-

513.10362

220.2

[M+NH4]+

532.14472

219.9

[M+K]+

553.07406

213.5

[M+H-H2O]+

497.10816

202.7

[M+HCOO]-

559.10910

221.5

[M+CH3COO]-

573.12475

221.5

[M+Na-2H]-

535.08557

212.7

[M]+

514.11035

216.1

[M]-

514.11145

216.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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