CID 3262769

4-chloro-3-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}benzoic acid

Structural Information

Molecular Formula
C17H16ClFN2O4S
SMILES
C1CN(CCN1C2=CC=C(C=C2)F)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C17H16ClFN2O4S/c18-15-6-1-12(17(22)23)11-16(15)26(24,25)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2,(H,22,23)
InChIKey
DEVBMUHGZGUTTC-UHFFFAOYSA-N
Compound name
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.05032 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05760 185.2
[M+Na]+ 421.03954 192.9
[M-H]- 397.04304 189.6
[M+NH4]+ 416.08414 193.8
[M+K]+ 437.01348 186.3
[M+H-H2O]+ 381.04758 176.0
[M+HCOO]- 443.04852 189.7
[M+CH3COO]- 457.06417 213.1
[M+Na-2H]- 419.02499 185.0
[M]+ 398.04977 185.2
[M]- 398.05087 185.2
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

No patent data available for this compound.