CID 21098396

4-((3-chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl acetate

Structural Information

Molecular Formula
C17H13ClFN3O3
SMILES
CC(=O)OC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC
InChI
InChI=1S/C17H13ClFN3O3/c1-9(23)25-16-6-11-14(7-15(16)24-2)20-8-21-17(11)22-10-3-4-13(19)12(18)5-10/h3-8H,1-2H3,(H,20,21,22)
InChIKey
ANGPUOTYQQFHKN-UHFFFAOYSA-N
Compound name
[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

361.06296 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.070236 179.8
[M+Na]+ 384.052178 190.6
[M-H]- 360.055684 184.1
[M+NH4]+ 379.096783 191.6
[M+K]+ 400.026118 184.8
[M+H-H2O]+ 344.060220 169.5
[M+HCOO]- 406.061161 195.2
[M+CH3COO]- 420.076811 216.8
[M+Na-2H]- 382.037626 184.2
[M]+ 361.06241142 185.0
[M]- 361.06350858 185.0
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