PubChemLite - 476484-51-2 (C26H25ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC

InChI

InChI=1S/C26H25ClN4O2S/c1-17(2)22-6-4-5-7-23(22)28-24(32)16-34-26-30-29-25(18-8-14-21(33-3)15-9-18)31(26)20-12-10-19(27)11-13-20/h4-15,17H,16H2,1-3H3,(H,28,32)

InChIKey

XNGFOUMNUYLEAS-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-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]+	493.14595	217.2
[M+Na]+	515.12789	225.0
[M-H]-	491.13139	226.6
[M+NH4]+	510.17249	223.1
[M+K]+	531.10183	216.8
[M+H-H2O]+	475.13593	206.1
[M+HCOO]-	537.13687	227.1
[M+CH3COO]-	551.15252	224.8
[M+Na-2H]-	513.11334	213.6
[M]+	492.13812	224.1
[M]-	492.13922	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.14595

217.2

[M+Na]+

515.12789

225.0

[M-H]-

491.13139

226.6

[M+NH4]+

510.17249

223.1

[M+K]+

531.10183

216.8

[M+H-H2O]+

475.13593

206.1

[M+HCOO]-

537.13687

227.1

[M+CH3COO]-

551.15252

224.8

[M+Na-2H]-

513.11334

213.6

[M]+

492.13812

224.1

[M]-

492.13922

224.1

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

476484-51-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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