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 160.0
[M+Na]+ 307.03592 166.3
[M-H]- 283.03942 161.1
[M+NH4]+ 302.08052 171.5
[M+K]+ 323.00986 162.2
[M+H-H2O]+ 267.04396 152.9
[M+HCOO]- 329.04490 169.5
[M+CH3COO]- 343.06055 189.4
[M+Na-2H]- 305.02137 161.9
[M]+ 284.04615 157.4
[M]- 284.04725 157.4
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.