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

28
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 167.5
[M+Na]+ 335.06722 173.2
[M-H]- 311.07072 169.7
[M+NH4]+ 330.11182 178.6
[M+K]+ 351.04116 170.1
[M+H-H2O]+ 295.07526 159.9
[M+HCOO]- 357.07620 176.9
[M+CH3COO]- 371.09185 198.0
[M+Na-2H]- 333.05267 168.0
[M]+ 312.07745 166.8
[M]- 312.07855 166.8
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