Chembl3526765 (C29H24ClFN4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C/C=[N+](\CC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)/[O-]

InChI

InChI=1S/C29H24ClFN4O5S/c1-41(37,38)12-11-35(36)16-23-7-10-27(40-23)20-5-8-26-24(14-20)29(33-18-32-26)34-22-6-9-28(25(30)15-22)39-17-19-3-2-4-21(31)13-19/h2-11,13-15,18H,12,16-17H2,1H3,(H,32,33,34)/b35-11+

InChIKey

BTXMTMXPGKEXCD-MKNNEFPQSA-N

Compound name

N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-2-methylsulfonylethanimine oxide

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]+	595.121276	241.2
[M+Na]+	617.103218	247.4
[M-H]-	593.106724	251.8
[M+NH4]+	612.147823	242.1
[M+K]+	633.077158	236.2
[M+H-H2O]+	577.111260	233.0
[M+HCOO]-	639.112201	251.2
[M+CH3COO]-	653.127851	248.4
[M+Na-2H]-	615.088666	245.4
[M]+	594.11345142	247.3
[M]-	594.11454858	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.121276

241.2

[M+Na]+

617.103218

247.4

[M-H]-

593.106724

251.8

[M+NH4]+

612.147823

242.1

[M+K]+

633.077158

236.2

[M+H-H2O]+

577.111260

233.0

[M+HCOO]-

639.112201

251.2

[M+CH3COO]-

653.127851

248.4

[M+Na-2H]-

615.088666

245.4

[M]+

594.11345142

247.3

[M]-

594.11454858

247.3

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

Chembl3526765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe