CID 50990509

3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C12H10F3NO3
SMILES
C1CC(=O)N(C1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H10F3NO3/c13-12(14,15)8-4-7(11(18)19)5-9(6-8)16-3-1-2-10(16)17/h4-6H,1-3H2,(H,18,19)
InChIKey
PMPCVGQVNAPMHY-UHFFFAOYSA-N
Compound name
3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

273.06128 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06856 155.0
[M+Na]+ 296.05050 163.4
[M-H]- 272.05400 155.6
[M+NH4]+ 291.09510 171.0
[M+K]+ 312.02444 159.7
[M+H-H2O]+ 256.05854 146.2
[M+HCOO]- 318.05948 170.4
[M+CH3COO]- 332.07513 193.4
[M+Na-2H]- 294.03595 155.2
[M]+ 273.06073 149.4
[M]- 273.06183 149.4
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