CID 12001993

917389-21-0

Structural Information

Molecular Formula
C19H16F4N2O4
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)NC2=O)CC(=O)OC
InChI
InChI=1S/C19H16F4N2O4/c1-28-15-7-6-10(19(21,22)23)8-14(15)25-13(9-16(26)29-2)11-4-3-5-12(20)17(11)24-18(25)27/h3-8,13H,9H2,1-2H3,(H,24,27)
InChIKey
ZOBYBACEALCILX-UHFFFAOYSA-N
Compound name
methyl 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

412.1046 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11188 195.2
[M+Na]+ 435.09382 204.3
[M-H]- 411.09732 193.8
[M+NH4]+ 430.13842 203.4
[M+K]+ 451.06776 198.4
[M+H-H2O]+ 395.10186 182.5
[M+HCOO]- 457.10280 204.4
[M+CH3COO]- 471.11845 223.1
[M+Na-2H]- 433.07927 194.4
[M]+ 412.10405 191.9
[M]- 412.10515 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe