CID 26597708

942474-74-0

Structural Information

Molecular Formula
C14H18ClNO4S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)C)Cl)N2CCC(CC2)C(=O)O
InChI
InChI=1S/C14H18ClNO4S/c1-9-7-12(11(15)8-13(9)21(2,19)20)16-5-3-10(4-6-16)14(17)18/h7-8,10H,3-6H2,1-2H3,(H,17,18)
InChIKey
FRBJGKLPVTXBFB-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-methyl-4-methylsulfonylphenyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0645 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07178 172.4
[M+Na]+ 354.05372 183.9
[M+NH4]+ 349.09832 178.7
[M+K]+ 370.02766 177.2
[M-H]- 330.05722 173.3
[M+Na-2H]- 352.03917 176.5
[M]+ 331.06395 174.9
[M]- 331.06505 174.9
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.