CID 32335

Tibric acid

Structural Information

Molecular Formula
C14H18ClNO4S
SMILES
C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)C
InChI
InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/t9-,10+
InChIKey
IFXSWTIWFGIXQO-AOOOYVTPSA-N
Compound name
2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

299
Patents

331.0645 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.071776 169.9
[M+Na]+ 354.053718 177.6
[M-H]- 330.057224 174.1
[M+NH4]+ 349.098323 183.3
[M+K]+ 370.027658 172.6
[M+H-H2O]+ 314.061760 164.2
[M+HCOO]- 376.062701 176.3
[M+CH3COO]- 390.078351 202.7
[M+Na-2H]- 352.039166 169.1
[M]+ 331.06395142 171.9
[M]- 331.06504858 171.9
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.