PubChemLite - 113849-25-5 (C23H18Br2N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)N3C(=NC4=C(C3=O)C=C(C=C4Br)Br)C

InChI

InChI=1S/C23H18Br2N4O4S/c1-13-3-5-16(6-4-13)27-23(31)28-34(32,33)18-9-7-17(8-10-18)29-14(2)26-21-19(22(29)30)11-15(24)12-20(21)25/h3-12H,1-2H3,(H2,27,28,31)

InChIKey

WPOADMZDFAPGQR-UHFFFAOYSA-N

Compound name

1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea

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]+	604.94878	189.8
[M+Na]+	626.93072	198.7
[M-H]-	602.93422	199.6
[M+NH4]+	621.97532	197.2
[M+K]+	642.90466	182.8
[M+H-H2O]+	586.93876	194.6
[M+HCOO]-	648.93970	198.8
[M+CH3COO]-	662.95535	248.3
[M+Na-2H]-	624.91617	195.4
[M]+	603.94095	226.2
[M]-	603.94205	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.94878

189.8

[M+Na]+

626.93072

198.7

[M-H]-

602.93422

199.6

[M+NH4]+

621.97532

197.2

[M+K]+

642.90466

182.8

[M+H-H2O]+

586.93876

194.6

[M+HCOO]-

648.93970

198.8

[M+CH3COO]-

662.95535

248.3

[M+Na-2H]-

624.91617

195.4

[M]+

603.94095

226.2

[M]-

603.94205

226.2

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

113849-25-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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