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]+	471.088816	212.6
[M+Na]+	493.070758	223.2
[M-H]-	469.074264	223.7
[M+NH4]+	488.115363	221.1
[M+K]+	509.044698	217.0
[M+H-H2O]+	453.078800	203.3
[M+HCOO]-	515.079741	226.4
[M+CH3COO]-	529.095391	222.3
[M+Na-2H]-	491.056206	216.2
[M]+	470.08099142	222.0
[M]-	470.08208858	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.088816

212.6

[M+Na]+

493.070758

223.2

[M-H]-

469.074264

223.7

[M+NH4]+

488.115363

221.1

[M+K]+

509.044698

217.0

[M+H-H2O]+

453.078800

203.3

[M+HCOO]-

515.079741

226.4

[M+CH3COO]-

529.095391

222.3

[M+Na-2H]-

491.056206

216.2

[M]+

470.08099142

222.0

[M]-

470.08208858

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

Patent stripe