CID 4738872

1043554-68-2

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
C1CN(CCN1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H14N2O4S/c14-11(15)9-1-3-10(4-2-9)18(16,17)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
InChIKey
CQNOYCKJLKZRKY-UHFFFAOYSA-N
Compound name
4-piperazin-1-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

270.0674 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.074676 158.1
[M+Na]+ 293.056618 163.5
[M-H]- 269.060124 158.8
[M+NH4]+ 288.101223 170.0
[M+K]+ 309.030558 159.3
[M+H-H2O]+ 253.064660 150.8
[M+HCOO]- 315.065601 167.3
[M+CH3COO]- 329.081251 186.7
[M+Na-2H]- 291.042066 160.4
[M]+ 270.06685142 154.3
[M]- 270.06794858 154.3
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

patents stripe