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]+ 434.13222 194.5
[M+Na]+ 456.11416 202.5
[M+NH4]+ 451.15876 196.2
[M+K]+ 472.08810 198.7
[M-H]- 432.11766 191.1
[M+Na-2H]- 454.09961 197.5
[M]+ 433.12439 194.1
[M]- 433.12549 194.1
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.