PubChemLite - 477318-61-9 (C29H25N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4)C5=CC=NC=C5

InChI

InChI=1S/C29H25N5O2S/c1-21-7-11-25(12-8-21)34-28(23-15-17-30-18-16-23)32-33-29(34)37-20-27(35)31-24-9-13-26(14-10-24)36-19-22-5-3-2-4-6-22/h2-18H,19-20H2,1H3,(H,31,35)

InChIKey

JFYWCNTYNYSCLI-UHFFFAOYSA-N

Compound name

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)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]+	508.18016	220.6
[M+Na]+	530.16210	227.2
[M-H]-	506.16560	231.1
[M+NH4]+	525.20670	222.6
[M+K]+	546.13604	218.0
[M+H-H2O]+	490.17014	207.2
[M+HCOO]-	552.17108	234.7
[M+CH3COO]-	566.18673	227.0
[M+Na-2H]-	528.14755	220.2
[M]+	507.17233	223.5
[M]-	507.17343	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.18016

220.6

[M+Na]+

530.16210

227.2

[M-H]-

506.16560

231.1

[M+NH4]+

525.20670

222.6

[M+K]+

546.13604

218.0

[M+H-H2O]+

490.17014

207.2

[M+HCOO]-

552.17108

234.7

[M+CH3COO]-

566.18673

227.0

[M+Na-2H]-

528.14755

220.2

[M]+

507.17233

223.5

[M]-

507.17343

223.5

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

477318-61-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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