PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(3-fluoro-4-methylphenyl)acetamide (C24H20ClFN4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20ClFN4OS/c1-15-3-11-20(12-4-15)30-23(17-6-8-18(25)9-7-17)28-29-24(30)32-14-22(31)27-19-10-5-16(2)21(26)13-19/h3-13H,14H2,1-2H3,(H,27,31)

InChIKey

NMQKCDMZVZHCQU-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)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]+	467.11031	209.9
[M+Na]+	489.09225	220.3
[M-H]-	465.09575	218.5
[M+NH4]+	484.13685	217.3
[M+K]+	505.06619	210.5
[M+H-H2O]+	449.10029	198.2
[M+HCOO]-	511.10123	220.1
[M+CH3COO]-	525.11688	218.4
[M+Na-2H]-	487.07770	206.5
[M]+	466.10248	214.9
[M]-	466.10358	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.11031

209.9

[M+Na]+

489.09225

220.3

[M-H]-

465.09575

218.5

[M+NH4]+

484.13685

217.3

[M+K]+

505.06619

210.5

[M+H-H2O]+

449.10029

198.2

[M+HCOO]-

511.10123

220.1

[M+CH3COO]-

525.11688

218.4

[M+Na-2H]-

487.07770

206.5

[M]+

466.10248

214.9

[M]-

466.10358

214.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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