CID 754890

1-(3,4-dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H19NO6S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)O)OC
InChI
InChI=1S/C14H19NO6S/c1-20-12-4-3-11(9-13(12)21-2)22(18,19)15-7-5-10(6-8-15)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKey
OCVQQQOCYVCMFA-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

329.09332 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10060 171.2
[M+Na]+ 352.08254 176.9
[M-H]- 328.08604 174.8
[M+NH4]+ 347.12714 183.1
[M+K]+ 368.05648 174.5
[M+H-H2O]+ 312.09058 163.9
[M+HCOO]- 374.09152 182.5
[M+CH3COO]- 388.10717 202.2
[M+Na-2H]- 350.06799 171.8
[M]+ 329.09277 173.6
[M]- 329.09387 173.6
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