CID 3055863

Brn 0861241

Structural Information

Molecular Formula
C17H9Cl2F3N2O3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NC3=C(C=C(C=C3Cl)Cl)C(=O)N2CC(=O)O
InChI
InChI=1S/C17H9Cl2F3N2O3/c18-10-5-11-14(12(19)6-10)23-15(24(16(11)27)7-13(25)26)8-2-1-3-9(4-8)17(20,21)22/h1-6H,7H2,(H,25,26)
InChIKey
DHELNOVLYSLOBD-UHFFFAOYSA-N
Compound name
2-[6,8-dichloro-4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.99423 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.00151 184.4
[M+Na]+ 438.98345 197.5
[M-H]- 414.98695 184.8
[M+NH4]+ 434.02805 194.4
[M+K]+ 454.95739 189.3
[M+H-H2O]+ 398.99149 174.3
[M+HCOO]- 460.99243 188.8
[M+CH3COO]- 475.00808 219.8
[M+Na-2H]- 436.96890 186.4
[M]+ 415.99368 187.1
[M]- 415.99478 187.1
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

No patent data available for this compound.