CID 5003866

4-chloro-3-(3-methyl-piperidine-1-sulfonyl)-benzoic acid

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
CC1CCCN(C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKey
QGFTYOUFGPBUIS-UHFFFAOYSA-N
Compound name
4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

317.04886 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 166.1
[M+Na]+ 340.03808 173.4
[M-H]- 316.04158 170.1
[M+NH4]+ 335.08268 179.8
[M+K]+ 356.01202 168.5
[M+H-H2O]+ 300.04612 160.3
[M+HCOO]- 362.04706 172.9
[M+CH3COO]- 376.06271 198.4
[M+Na-2H]- 338.02353 166.4
[M]+ 317.04831 167.3
[M]- 317.04941 167.3
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