CID 4738872

4-(piperazin-1-ylsulfonyl)benzoic acid hydrochloride

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

11
Patents

270.0674 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07468 157.2
[M+Na]+ 293.05662 166.6
[M+NH4]+ 288.10122 162.6
[M+K]+ 309.03056 161.5
[M-H]- 269.06012 156.7
[M+Na-2H]- 291.04207 161.5
[M]+ 270.06685 158.5
[M]- 270.06795 158.5
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