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]+ 361.121656 182.4
[M+Na]+ 383.103598 187.4
[M-H]- 359.107104 187.2
[M+NH4]+ 378.148203 191.1
[M+K]+ 399.077538 182.1
[M+H-H2O]+ 343.111640 173.0
[M+HCOO]- 405.112581 192.2
[M+CH3COO]- 419.128231 207.3
[M+Na-2H]- 381.089046 183.8
[M]+ 360.11383142 180.6
[M]- 360.11492858 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