CID 135515801

1-{[3-(trifluoromethyl)phenyl]carbamoyl}ethyl 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoate

Structural Information

Molecular Formula
C21H18F3N3O4
SMILES
CC(C(=O)NC1=CC=CC(=C1)C(F)(F)F)OC(=O)CCC2=NC3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C21H18F3N3O4/c1-12(19(29)25-14-6-4-5-13(11-14)21(22,23)24)31-18(28)10-9-17-26-16-8-3-2-7-15(16)20(30)27-17/h2-8,11-12H,9-10H2,1H3,(H,25,29)(H,26,27,30)
InChIKey
MMNYHNLJXDUTFC-UHFFFAOYSA-N
Compound name
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

433.12494 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.132216 198.8
[M+Na]+ 456.114158 205.1
[M-H]- 432.117664 198.3
[M+NH4]+ 451.158763 205.0
[M+K]+ 472.088098 199.5
[M+H-H2O]+ 416.122200 186.3
[M+HCOO]- 478.123141 210.7
[M+CH3COO]- 492.138791 227.3
[M+Na-2H]- 454.099606 200.5
[M]+ 433.12439142 196.4
[M]- 433.12548858 196.4
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

No patent data available for this compound.