CID 118753054

1360431-86-2

Structural Information

Molecular Formula
C29H26ClFN4O5S
SMILES
CS(=O)(=O)CCN(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/C29H26ClFN4O5S/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/h2-10,13-15,18,36H,11-12,16-17H2,1H3,(H,32,33,34)
InChIKey
WPGSOXVHSRJVIL-UHFFFAOYSA-N
Compound name
N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

596.12964 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.13692 238.9
[M+Na]+ 619.11886 247.2
[M-H]- 595.12236 250.2
[M+NH4]+ 614.16346 240.9
[M+K]+ 635.09280 241.5
[M+H-H2O]+ 579.12690 227.1
[M+HCOO]- 641.12784 249.1
[M+CH3COO]- 655.14349 245.5
[M+Na-2H]- 617.10431 240.9
[M]+ 596.12909 249.4
[M]- 596.13019 249.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.