PubChemLite - 477331-54-7 (C26H25ClN4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25ClN4OS/c1-17(2)19-8-12-22(13-9-19)28-24(32)16-33-26-30-29-25(20-6-10-21(27)11-7-20)31(26)23-14-4-18(3)5-15-23/h4-15,17H,16H2,1-3H3,(H,28,32)

InChIKey

UXUMTYIFHPKGHT-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)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	214.6
[M+Na]+	499.13299	222.7
[M-H]-	475.13649	224.0
[M+NH4]+	494.17759	221.3
[M+K]+	515.10693	213.7
[M+H-H2O]+	459.14103	203.6
[M+HCOO]-	521.14197	224.2
[M+CH3COO]-	535.15762	222.3
[M+Na-2H]-	497.11844	210.7
[M]+	476.14322	220.2
[M]-	476.14432	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15105

214.6

[M+Na]+

499.13299

222.7

[M-H]-

475.13649

224.0

[M+NH4]+

494.17759

221.3

[M+K]+

515.10693

213.7

[M+H-H2O]+

459.14103

203.6

[M+HCOO]-

521.14197

224.2

[M+CH3COO]-

535.15762

222.3

[M+Na-2H]-

497.11844

210.7

[M]+

476.14322

220.2

[M]-

476.14432

220.2

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

477331-54-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe