CID 16768478

4-[(3-oxopiperazin-1-yl)sulfonyl]benzoic acid

Structural Information

Molecular Formula
C11H12N2O5S
SMILES
C1CN(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H12N2O5S/c14-10-7-13(6-5-12-10)19(17,18)9-3-1-8(2-4-9)11(15)16/h1-4H,5-7H2,(H,12,14)(H,15,16)
InChIKey
BVGLYPTVNBRDFI-UHFFFAOYSA-N
Compound name
4-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0467 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05398 159.8
[M+Na]+ 307.03592 169.0
[M+NH4]+ 302.08052 164.2
[M+K]+ 323.00986 164.6
[M-H]- 283.03942 158.5
[M+Na-2H]- 305.02137 163.3
[M]+ 284.04615 160.7
[M]- 284.04725 160.7
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.