PubChemLite - 618432-15-8 (C31H37N5O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C31H37N5O2S/c1-7-35(8-2)25-15-13-24(14-16-25)32-28(37)21-39-30-34-33-29(22-9-11-23(12-10-22)31(3,4)5)36(30)26-17-19-27(38-6)20-18-26/h9-20H,7-8,21H2,1-6H3,(H,32,37)

InChIKey

LVZXWURYYYFAAX-UHFFFAOYSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylamino)phenyl]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]+	544.27408	236.5
[M+Na]+	566.25602	241.1
[M-H]-	542.25952	246.7
[M+NH4]+	561.30062	239.7
[M+K]+	582.22996	234.6
[M+H-H2O]+	526.26406	224.2
[M+HCOO]-	588.26500	250.0
[M+CH3COO]-	602.28065	256.8
[M+Na-2H]-	564.24147	233.6
[M]+	543.26625	243.1
[M]-	543.26735	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.27408

236.5

[M+Na]+

566.25602

241.1

[M-H]-

542.25952

246.7

[M+NH4]+

561.30062

239.7

[M+K]+

582.22996

234.6

[M+H-H2O]+

526.26406

224.2

[M+HCOO]-

588.26500

250.0

[M+CH3COO]-

602.28065

256.8

[M+Na-2H]-

564.24147

233.6

[M]+

543.26625

243.1

[M]-

543.26735

243.1

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

618432-15-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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