CID 2318448

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

Structural Information

Molecular Formula
C18H20N2O4S
SMILES
C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22)
InChIKey
DXJNRHDOUFXHOZ-UHFFFAOYSA-N
Compound name
3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.11438 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12166 182.4
[M+Na]+ 383.10360 187.4
[M-H]- 359.10710 187.2
[M+NH4]+ 378.14820 191.1
[M+K]+ 399.07754 182.1
[M+H-H2O]+ 343.11164 173.0
[M+HCOO]- 405.11258 192.2
[M+CH3COO]- 419.12823 207.3
[M+Na-2H]- 381.08905 183.8
[M]+ 360.11383 180.6
[M]- 360.11493 180.6
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