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

7724
References

99642
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 207.2
[M+Na]+ 469.14132 213.8
[M-H]- 445.14482 211.7
[M+NH4]+ 464.18592 211.7
[M+K]+ 485.11526 207.7
[M+H-H2O]+ 429.14936 193.1
[M+HCOO]- 491.15030 215.9
[M+CH3COO]- 505.16595 213.8
[M+Na-2H]- 467.12677 209.5
[M]+ 446.15155 209.3
[M]- 446.15265 209.3
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.