CID 24739943

Allitinib

Structural Information

Molecular Formula
C24H18ClFN4O2
SMILES
C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
InChI
InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)
InChIKey
MVZGYPSXNDCANY-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

1950
Patents

448.11023 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11751 206.1
[M+Na]+ 471.09945 222.0
[M+NH4]+ 466.14405 212.3
[M+K]+ 487.07339 212.1
[M-H]- 447.10295 211.8
[M+Na-2H]- 469.08490 215.5
[M]+ 448.10968 210.2
[M]- 448.11078 210.2
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