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 198.8
[M+Na]+ 456.11416 205.1
[M-H]- 432.11766 198.3
[M+NH4]+ 451.15876 205.0
[M+K]+ 472.08810 199.5
[M+H-H2O]+ 416.12220 186.3
[M+HCOO]- 478.12314 210.7
[M+CH3COO]- 492.13879 227.3
[M+Na-2H]- 454.09961 200.5
[M]+ 433.12439 196.4
[M]- 433.12549 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.