PubChemLite - 539808-75-8 (C30H34N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=C(C=C4)C(C)(C)C)C

InChI

InChI=1S/C30H34N4O2S/c1-20-16-21(2)28(22(3)17-20)31-27(35)19-37-29-33-32-26(34(29)24-10-8-7-9-11-24)18-36-25-14-12-23(13-15-25)30(4,5)6/h7-17H,18-19H2,1-6H3,(H,31,35)

InChIKey

RALRABKMJWACOZ-UHFFFAOYSA-N

Compound name

2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)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]+	515.24751	230.8
[M+Na]+	537.22945	237.6
[M-H]-	513.23295	240.2
[M+NH4]+	532.27405	235.2
[M+K]+	553.20339	229.8
[M+H-H2O]+	497.23749	219.2
[M+HCOO]-	559.23843	243.1
[M+CH3COO]-	573.25408	247.3
[M+Na-2H]-	535.21490	226.9
[M]+	514.23968	236.9
[M]-	514.24078	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.24751

230.8

[M+Na]+

537.22945

237.6

[M-H]-

513.23295

240.2

[M+NH4]+

532.27405

235.2

[M+K]+

553.20339

229.8

[M+H-H2O]+

497.23749

219.2

[M+HCOO]-

559.23843

243.1

[M+CH3COO]-

573.25408

247.3

[M+Na-2H]-

535.21490

226.9

[M]+

514.23968

236.9

[M]-

514.24078

236.9

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

539808-75-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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