CID 2442820

568577-57-1

Structural Information

Molecular Formula
C13H16N2O5S
SMILES
CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H16N2O5S/c1-10(16)14-5-7-15(8-6-14)21(19,20)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKey
IIRUALMFSFVLCB-UHFFFAOYSA-N
Compound name
3-(4-acetylpiperazin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

312.078 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08528 167.2
[M+Na]+ 335.06722 176.2
[M+NH4]+ 330.11182 171.5
[M+K]+ 351.04116 171.9
[M-H]- 311.07072 166.2
[M+Na-2H]- 333.05267 170.6
[M]+ 312.07745 168.2
[M]- 312.07855 168.2
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