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 169.9
[M+Na]+ 354.05372 177.6
[M-H]- 330.05722 174.1
[M+NH4]+ 349.09832 183.3
[M+K]+ 370.02766 172.6
[M+H-H2O]+ 314.06176 164.2
[M+HCOO]- 376.06270 176.3
[M+CH3COO]- 390.07835 202.7
[M+Na-2H]- 352.03917 169.1
[M]+ 331.06395 171.9
[M]- 331.06505 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.