PubChemLite - 105288-42-4 (C23H17Br2ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=C(C=C(C=C3)NC(=S)NC4=CC=C(C=C4)Cl)OC

InChI

InChI=1S/C23H17Br2ClN4O2S/c1-12-27-21-17(9-13(24)10-18(21)25)22(31)30(12)19-8-7-16(11-20(19)32-2)29-23(33)28-15-5-3-14(26)4-6-15/h3-11H,1-2H3,(H2,28,29,33)

InChIKey

OUFVDCORWNAHQO-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)-3-methoxyphenyl]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]+	606.91998	188.9
[M+Na]+	628.90192	199.8
[M-H]-	604.90542	199.0
[M+NH4]+	623.94652	197.9
[M+K]+	644.87586	182.0
[M+H-H2O]+	588.90996	194.4
[M+HCOO]-	650.91090	195.3
[M+CH3COO]-	664.92655	199.1
[M+Na-2H]-	626.88737	192.8
[M]+	605.91215	227.0
[M]-	605.91325	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.91998

188.9

[M+Na]+

628.90192

199.8

[M-H]-

604.90542

199.0

[M+NH4]+

623.94652

197.9

[M+K]+

644.87586

182.0

[M+H-H2O]+

588.90996

194.4

[M+HCOO]-

650.91090

195.3

[M+CH3COO]-

664.92655

199.1

[M+Na-2H]-

626.88737

192.8

[M]+

605.91215

227.0

[M]-

605.91325

227.0

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

105288-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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