CID 7131429

1-(4-sulfamoylbenzenesulfonyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H16N2O6S2
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C12H16N2O6S2/c13-21(17,18)10-1-3-11(4-2-10)22(19,20)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)(H2,13,17,18)
InChIKey
NIJWYJWHGHJMJC-UHFFFAOYSA-N
Compound name
1-(4-sulfamoylphenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.04498 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05226 174.1
[M+Na]+ 371.03420 178.9
[M-H]- 347.03770 176.1
[M+NH4]+ 366.07880 184.1
[M+K]+ 387.00814 174.1
[M+H-H2O]+ 331.04224 167.3
[M+HCOO]- 393.04318 179.7
[M+CH3COO]- 407.05883 203.2
[M+Na-2H]- 369.01965 176.3
[M]+ 348.04443 172.3
[M]- 348.04553 172.3
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.