CID 2339313

263897-19-4

Structural Information

Molecular Formula
C13H17ClN2O4S
SMILES
CCN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKey
FJDYPIZFPSVWCA-UHFFFAOYSA-N
Compound name
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

332.05975 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06703 170.4
[M+Na]+ 355.04897 177.6
[M-H]- 331.05247 173.0
[M+NH4]+ 350.09357 182.1
[M+K]+ 371.02291 172.6
[M+H-H2O]+ 315.05701 163.6
[M+HCOO]- 377.05795 175.8
[M+CH3COO]- 391.07360 201.2
[M+Na-2H]- 353.03442 170.6
[M]+ 332.05920 171.9
[M]- 332.06030 171.9
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