PubChemLite - Nsc687760 (C23H19Cl2N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3Cl)C(=O)N1NC(=O)CNC4=CC=CC=C4Cl

InChI

InChI=1S/C23H19Cl2N5O4S/c1-14-27-19-11-10-15(35(33,34)29-21-9-5-3-7-18(21)25)12-16(19)23(32)30(14)28-22(31)13-26-20-8-4-2-6-17(20)24/h2-12,26,29H,13H2,1H3,(H,28,31)

InChIKey

NXZCMAIRSLSCGG-UHFFFAOYSA-N

Compound name

2-(2-chloroanilino)-N-[6-[(2-chlorophenyl)sulfamoyl]-2-methyl-4-oxoquinazolin-3-yl]acetamide

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]+	532.06075	217.6
[M+Na]+	554.04269	226.3
[M-H]-	530.04619	225.4
[M+NH4]+	549.08729	222.4
[M+K]+	570.01663	218.8
[M+H-H2O]+	514.05073	208.2
[M+HCOO]-	576.05167	224.5
[M+CH3COO]-	590.06732	247.4
[M+Na-2H]-	552.02814	222.4
[M]+	531.05292	224.9
[M]-	531.05402	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.06075

217.6

[M+Na]+

554.04269

226.3

[M-H]-

530.04619

225.4

[M+NH4]+

549.08729

222.4

[M+K]+

570.01663

218.8

[M+H-H2O]+

514.05073

208.2

[M+HCOO]-

576.05167

224.5

[M+CH3COO]-

590.06732

247.4

[M+Na-2H]-

552.02814

222.4

[M]+

531.05292

224.9

[M]-

531.05402

224.9

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

Nsc687760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe