CID 796345

Methyl 2-chloro-5-(piperidine-1-sulfonyl)benzoate

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCCCC2)Cl
InChI
InChI=1S/C13H16ClNO4S/c1-19-13(16)11-9-10(5-6-12(11)14)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKey
LGWXTVSTGSWZKG-UHFFFAOYSA-N
Compound name
methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04886 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 166.7
[M+Na]+ 340.03808 173.8
[M-H]- 316.04158 171.9
[M+NH4]+ 335.08268 181.0
[M+K]+ 356.01202 169.7
[M+H-H2O]+ 300.04612 160.3
[M+HCOO]- 362.04706 175.1
[M+CH3COO]- 376.06271 198.9
[M+Na-2H]- 338.02353 168.0
[M]+ 317.04831 169.3
[M]- 317.04941 169.3
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

No patent data available for this compound.