539808-80-5 (C31H36N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)COC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C31H36N4O2S/c1-22(2)34(25-13-8-7-9-14-25)29(36)21-38-30-33-32-28(35(30)27-15-11-10-12-23(27)3)20-37-26-18-16-24(17-19-26)31(4,5)6/h7-19,22H,20-21H2,1-6H3

InChIKey

SMRBGZNCGYIXKC-UHFFFAOYSA-N

Compound name

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-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]+	529.263176	232.4
[M+Na]+	551.245118	236.8
[M-H]-	527.248624	242.4
[M+NH4]+	546.289723	236.2
[M+K]+	567.219058	230.8
[M+H-H2O]+	511.253160	220.4
[M+HCOO]-	573.254101	244.0
[M+CH3COO]-	587.269751	251.4
[M+Na-2H]-	549.230566	228.2
[M]+	528.25535142	238.7
[M]-	528.25644858	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.263176

232.4

[M+Na]+

551.245118

236.8

[M-H]-

527.248624

242.4

[M+NH4]+

546.289723

236.2

[M+K]+

567.219058

230.8

[M+H-H2O]+

511.253160

220.4

[M+HCOO]-

573.254101

244.0

[M+CH3COO]-

587.269751

251.4

[M+Na-2H]-

549.230566

228.2

[M]+

528.25535142

238.7

[M]-

528.25644858

238.7

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

539808-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe