72045-81-9 (C31H26N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=S)NC(=O)C(CC2=CC=CC=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5

InChI

InChI=1S/C31H26N4O2S/c1-21-12-8-10-18-25(21)33-31(38)34-29(36)27(20-22-13-4-2-5-14-22)35-28(23-15-6-3-7-16-23)32-26-19-11-9-17-24(26)30(35)37/h2-19,27H,20H2,1H3,(H2,33,34,36,38)

InChIKey

BJYPOLNEZNLGNI-UHFFFAOYSA-N

Compound name

N-[(2-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)-3-phenylpropanamide

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]+	519.184976	224.0
[M+Na]+	541.166918	228.3
[M-H]-	517.170424	233.5
[M+NH4]+	536.211523	226.7
[M+K]+	557.140858	219.6
[M+H-H2O]+	501.174960	211.2
[M+HCOO]-	563.175901	236.7
[M+CH3COO]-	577.191551	229.4
[M+Na-2H]-	539.152366	225.7
[M]+	518.17715142	224.0
[M]-	518.17824858	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.184976

224.0

[M+Na]+

541.166918

228.3

[M-H]-

517.170424

233.5

[M+NH4]+

536.211523

226.7

[M+K]+

557.140858

219.6

[M+H-H2O]+

501.174960

211.2

[M+HCOO]-

563.175901

236.7

[M+CH3COO]-

577.191551

229.4

[M+Na-2H]-

539.152366

225.7

[M]+

518.17715142

224.0

[M]-

518.17824858

224.0

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

72045-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe