PubChemLite - 443740-19-0 (C24H18ClF3N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3)C(F)(F)F)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H18ClF3N4OS/c1-15-5-11-20(12-6-15)32-22(16-7-9-18(25)10-8-16)30-31-23(32)34-14-21(33)29-19-4-2-3-17(13-19)24(26,27)28/h2-13H,14H2,1H3,(H,29,33)

InChIKey

JDLOPBALPWXYAY-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-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]+	503.09148	214.8
[M+Na]+	525.07342	224.7
[M-H]-	501.07692	220.6
[M+NH4]+	520.11802	220.5
[M+K]+	541.04736	214.6
[M+H-H2O]+	485.08146	201.4
[M+HCOO]-	547.08240	221.4
[M+CH3COO]-	561.09805	221.9
[M+Na-2H]-	523.05887	212.2
[M]+	502.08365	217.0
[M]-	502.08475	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.09148

214.8

[M+Na]+

525.07342

224.7

[M-H]-

501.07692

220.6

[M+NH4]+

520.11802

220.5

[M+K]+

541.04736

214.6

[M+H-H2O]+

485.08146

201.4

[M+HCOO]-

547.08240

221.4

[M+CH3COO]-

561.09805

221.9

[M+Na-2H]-

523.05887

212.2

[M]+

502.08365

217.0

[M]-

502.08475

217.0

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

443740-19-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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