PubChemLite - 539809-62-6 (C29H32N4O2S)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)N(C4=CC=CC=C4)C(C)C

InChI

InChI=1S/C29H32N4O2S/c1-4-11-23-16-18-26(19-17-23)35-20-27-30-31-29(33(27)25-14-9-6-10-15-25)36-21-28(34)32(22(2)3)24-12-7-5-8-13-24/h5-10,12-19,22H,4,11,20-21H2,1-3H3

InChIKey

LPYXVCBHCUUXCP-UHFFFAOYSA-N

Compound name

N-phenyl-2-[[4-phenyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

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]+	501.23188	223.1
[M+Na]+	523.21382	227.3
[M-H]-	499.21732	232.7
[M+NH4]+	518.25842	227.7
[M+K]+	539.18776	220.9
[M+H-H2O]+	483.22186	210.5
[M+HCOO]-	545.22280	237.0
[M+CH3COO]-	559.23845	229.6
[M+Na-2H]-	521.19927	219.3
[M]+	500.22405	228.9
[M]-	500.22515	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.23188

223.1

[M+Na]+

523.21382

227.3

[M-H]-

499.21732

232.7

[M+NH4]+

518.25842

227.7

[M+K]+

539.18776

220.9

[M+H-H2O]+

483.22186

210.5

[M+HCOO]-

545.22280

237.0

[M+CH3COO]-

559.23845

229.6

[M+Na-2H]-

521.19927

219.3

[M]+

500.22405

228.9

[M]-

500.22515

228.9

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

539809-62-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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