CID 118753139

Chembl3526765

Structural Information

Molecular Formula
C29H24ClFN4O5S
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.114 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.12128 234.3
[M+Na]+ 617.10322 250.6
[M+NH4]+ 612.14782 239.1
[M+K]+ 633.07716 244.1
[M-H]- 593.10672 242.6
[M+Na-2H]- 615.08867 243.4
[M]+ 594.11345 239.7
[M]- 594.11455 239.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.