CID 2777712

251096-97-6

Structural Information

Molecular Formula
C12H12F3NO4S
SMILES
C1CC(N(C1)S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)
InChIKey
RYNZZKHRKJIGHR-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.0439 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.05118 166.1
[M+Na]+ 346.03312 173.9
[M-H]- 322.03662 166.5
[M+NH4]+ 341.07772 180.3
[M+K]+ 362.00706 170.1
[M+H-H2O]+ 306.04116 157.9
[M+HCOO]- 368.04210 175.3
[M+CH3COO]- 382.05775 197.8
[M+Na-2H]- 344.01857 165.8
[M]+ 323.04335 162.9
[M]- 323.04445 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.