PubChemLite - 118526-09-3 (C29H22BrClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OCC2=NC3=C(C=C(C=C3)Br)C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H22BrClN4O2S/c1-18-2-13-24(14-3-18)37-17-27-34-26-15-4-19(30)16-25(26)28(36)35(27)23-11-9-22(10-12-23)33-29(38)32-21-7-5-20(31)6-8-21/h2-16H,17H2,1H3,(H2,32,33,38)

InChIKey

KHTMQUHAOUODIQ-UHFFFAOYSA-N

Compound name

1-[4-[6-bromo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-chlorophenyl)thiourea

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]+	605.04085	223.1
[M+Na]+	627.02279	233.7
[M-H]-	603.02629	235.5
[M+NH4]+	622.06739	228.9
[M+K]+	642.99673	218.0
[M+H-H2O]+	587.03083	218.3
[M+HCOO]-	649.03177	232.0
[M+CH3COO]-	663.04742	231.6
[M+Na-2H]-	625.00824	226.4
[M]+	604.03302	246.0
[M]-	604.03412	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.04085

223.1

[M+Na]+

627.02279

233.7

[M-H]-

603.02629

235.5

[M+NH4]+

622.06739

228.9

[M+K]+

642.99673

218.0

[M+H-H2O]+

587.03083

218.3

[M+HCOO]-

649.03177

232.0

[M+CH3COO]-

663.04742

231.6

[M+Na-2H]-

625.00824

226.4

[M]+

604.03302

246.0

[M]-

604.03412

246.0

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

118526-09-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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