PubChemLite - Chembl3526380 (C22H19ClN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N=C4C=CC(=O)C(=C4)Cl

InChI

InChI=1S/C22H19ClN4O4S/c1-32(29,30)9-8-24-12-16-4-7-21(31-16)14-2-5-19-17(10-14)22(26-13-25-19)27-15-3-6-20(28)18(23)11-15/h2-7,10-11,13,24H,8-9,12H2,1H3

InChIKey

IFMCGRMBEHWPHR-UHFFFAOYSA-N

Compound name

2-chloro-4-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]iminocyclohexa-2,5-dien-1-one

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]+	471.08882	212.6
[M+Na]+	493.07076	223.2
[M-H]-	469.07426	223.7
[M+NH4]+	488.11536	221.1
[M+K]+	509.04470	217.0
[M+H-H2O]+	453.07880	203.3
[M+HCOO]-	515.07974	226.4
[M+CH3COO]-	529.09539	222.3
[M+Na-2H]-	491.05621	216.2
[M]+	470.08099	222.0
[M]-	470.08209	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.08882

212.6

[M+Na]+

493.07076

223.2

[M-H]-

469.07426

223.7

[M+NH4]+

488.11536

221.1

[M+K]+

509.04470

217.0

[M+H-H2O]+

453.07880

203.3

[M+HCOO]-

515.07974

226.4

[M+CH3COO]-

529.09539

222.3

[M+Na-2H]-

491.05621

216.2

[M]+

470.08099

222.0

[M]-

470.08209

222.0

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

Chembl3526380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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