PubChemLite - 539808-84-9 (C29H32N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3C)COC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C29H32N4O2S/c1-20-10-14-23(15-11-20)30-27(34)19-36-28-32-31-26(33(28)25-9-7-6-8-21(25)2)18-35-24-16-12-22(13-17-24)29(3,4)5/h6-17H,18-19H2,1-5H3,(H,30,34)

InChIKey

OMDFOSBACCEGFB-UHFFFAOYSA-N

Compound name

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-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]+	501.23188	226.0
[M+Na]+	523.21382	232.6
[M-H]-	499.21732	235.3
[M+NH4]+	518.25842	230.8
[M+K]+	539.18776	224.9
[M+H-H2O]+	483.22186	214.5
[M+HCOO]-	545.22280	238.9
[M+CH3COO]-	559.23845	243.2
[M+Na-2H]-	521.19927	223.4
[M]+	500.22405	231.4
[M]-	500.22515	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.23188

226.0

[M+Na]+

523.21382

232.6

[M-H]-

499.21732

235.3

[M+NH4]+

518.25842

230.8

[M+K]+

539.18776

224.9

[M+H-H2O]+

483.22186

214.5

[M+HCOO]-

545.22280

238.9

[M+CH3COO]-

559.23845

243.2

[M+Na-2H]-

521.19927

223.4

[M]+

500.22405

231.4

[M]-

500.22515

231.4

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

539808-84-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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