CID 59438493

2-(pyrrolidin-1-yl)-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C12H12F3NO2
SMILES
C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-4-9(11(17)18)10(7-8)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,17,18)
InChIKey
HUMQODLPBXORIA-UHFFFAOYSA-N
Compound name
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

259.082 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08928 153.7
[M+Na]+ 282.07122 161.0
[M-H]- 258.07472 153.8
[M+NH4]+ 277.11582 170.1
[M+K]+ 298.04516 157.3
[M+H-H2O]+ 242.07926 144.6
[M+HCOO]- 304.08020 168.7
[M+CH3COO]- 318.09585 190.9
[M+Na-2H]- 280.05667 154.4
[M]+ 259.08145 147.0
[M]- 259.08255 147.0
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