PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-ethyl-6-methylphenyl)acetamide (C26H25ClN4OS)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC(=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C26H25ClN4OS/c1-4-19-7-5-6-18(3)24(19)28-23(32)16-33-26-30-29-25(20-10-12-21(27)13-11-20)31(26)22-14-8-17(2)9-15-22/h5-15H,4,16H2,1-3H3,(H,28,32)

InChIKey

IZBHKQDWHYYPLJ-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-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]+	477.15105	216.2
[M+Na]+	499.13299	225.6
[M-H]-	475.13649	225.8
[M+NH4]+	494.17759	223.2
[M+K]+	515.10693	215.9
[M+H-H2O]+	459.14103	205.1
[M+HCOO]-	521.14197	226.7
[M+CH3COO]-	535.15762	224.3
[M+Na-2H]-	497.11844	212.3
[M]+	476.14322	222.6
[M]-	476.14432	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15105

216.2

[M+Na]+

499.13299

225.6

[M-H]-

475.13649

225.8

[M+NH4]+

494.17759

223.2

[M+K]+

515.10693

215.9

[M+H-H2O]+

459.14103

205.1

[M+HCOO]-

521.14197

226.7

[M+CH3COO]-

535.15762

224.3

[M+Na-2H]-

497.11844

212.3

[M]+

476.14322

222.6

[M]-

476.14432

222.6

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-(2-ethyl-6-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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