CID 4962543

847759-02-8

Structural Information

Molecular Formula
C12H13F2NO4S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=C(C=CC(=C2)F)F
InChI
InChI=1S/C12H13F2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKey
MPMKKDOZHAINKD-UHFFFAOYSA-N
Compound name
1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.05334 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.06062 162.1
[M+Na]+ 328.04256 169.2
[M-H]- 304.04606 163.2
[M+NH4]+ 323.08716 175.1
[M+K]+ 344.01650 165.0
[M+H-H2O]+ 288.05060 153.5
[M+HCOO]- 350.05154 171.5
[M+CH3COO]- 364.06719 197.1
[M+Na-2H]- 326.02801 161.9
[M]+ 305.05279 158.7
[M]- 305.05389 158.7
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.