CID 123631

Gefitinib

Structural Information

Molecular Formula
C22H24ClFN4O3
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
InChI
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKey
XGALLCVXEZPNRQ-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7697
References

85679
Patents

446.1521 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15938 208.0
[M+Na]+ 469.14132 222.8
[M+NH4]+ 464.18592 213.9
[M+K]+ 485.11526 213.9
[M-H]- 445.14482 213.5
[M+Na-2H]- 467.12677 214.4
[M]+ 446.15155 211.9
[M]- 446.15265 211.9
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

patents stripe