CID 888437

1-[(2,5-dichlorophenyl)sulfonyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H13Cl2NO4S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C12H13Cl2NO4S/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
NHAWGNSCMJUWBC-UHFFFAOYSA-N
Compound name
1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

336.99423 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.00151 166.0
[M+Na]+ 359.98345 174.0
[M-H]- 335.98695 169.8
[M+NH4]+ 355.02805 179.5
[M+K]+ 375.95739 168.4
[M+H-H2O]+ 319.99149 161.2
[M+HCOO]- 381.99243 168.3
[M+CH3COO]- 396.00808 199.8
[M+Na-2H]- 357.96890 166.3
[M]+ 336.99368 168.0
[M]- 336.99478 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe