1268997-70-1 (C22H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)O)Cl

InChI

InChI=1S/C22H21ClN4O4S/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/h2-7,10-11,13,24,28H,8-9,12H2,1H3,(H,25,26,27)

InChIKey

SVTCWAMLLWYBEI-UHFFFAOYSA-N

Compound name

2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol

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]+	473.104476	210.0
[M+Na]+	495.086418	220.0
[M-H]-	471.089924	218.8
[M+NH4]+	490.131023	217.2
[M+K]+	511.060358	213.4
[M+H-H2O]+	455.094460	201.3
[M+HCOO]-	517.095401	222.0
[M+CH3COO]-	531.111051	218.9
[M+Na-2H]-	493.071866	214.3
[M]+	472.09665142	218.8
[M]-	472.09774858	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.104476

210.0

[M+Na]+

495.086418

220.0

[M-H]-

471.089924

218.8

[M+NH4]+

490.131023

217.2

[M+K]+

511.060358

213.4

[M+H-H2O]+

455.094460

201.3

[M+HCOO]-

517.095401

222.0

[M+CH3COO]-

531.111051

218.9

[M+Na-2H]-

493.071866

214.3

[M]+

472.09665142

218.8

[M]-

472.09774858

218.8

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

1268997-70-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe