PubChemLite - Thiourea, n-(4-chlorophenyl)-n'-(4-(2-((4-methylphenoxy)methyl)-4-oxo-3(4h)-quinazolinyl)phenyl)- (C29H23ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H23ClN4O2S/c1-19-6-16-24(17-7-19)36-18-27-33-26-5-3-2-4-25(26)28(35)34(27)23-14-12-22(13-15-23)32-29(37)31-21-10-8-20(30)9-11-21/h2-17H,18H2,1H3,(H2,31,32,37)

InChIKey

UHHHVADHUJMSIK-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-[4-[2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]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]+	527.13033	224.5
[M+Na]+	549.11227	232.6
[M-H]-	525.11577	234.9
[M+NH4]+	544.15687	228.7
[M+K]+	565.08621	222.8
[M+H-H2O]+	509.12031	212.2
[M+HCOO]-	571.12125	235.3
[M+CH3COO]-	585.13690	231.2
[M+Na-2H]-	547.09772	226.9
[M]+	526.12250	229.2
[M]-	526.12360	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.13033

224.5

[M+Na]+

549.11227

232.6

[M-H]-

525.11577

234.9

[M+NH4]+

544.15687

228.7

[M+K]+

565.08621

222.8

[M+H-H2O]+

509.12031

212.2

[M+HCOO]-

571.12125

235.3

[M+CH3COO]-

585.13690

231.2

[M+Na-2H]-

547.09772

226.9

[M]+

526.12250

229.2

[M]-

526.12360

229.2

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

Thiourea, n-(4-chlorophenyl)-n'-(4-(2-((4-methylphenoxy)methyl)-4-oxo-3(4h)-quinazolinyl)phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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