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

25
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 161.2
[M+Na]+ 282.07122 168.4
[M+NH4]+ 277.11582 165.7
[M+K]+ 298.04516 165.8
[M-H]- 258.07472 157.8
[M+Na-2H]- 280.05667 163.7
[M]+ 259.08145 160.8
[M]- 259.08255 160.8
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