CID 3865561

3-[4-(4-fluoro-phenyl)-piperazine-1-sulfonyl]-benzoic acid

Structural Information

Molecular Formula
C17H17FN2O4S
SMILES
C1CN(CCN1C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C17H17FN2O4S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)25(23,24)16-3-1-2-13(12-16)17(21)22/h1-7,12H,8-11H2,(H,21,22)
InChIKey
ARVDWLWJSODXRD-UHFFFAOYSA-N
Compound name
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0893 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09658 181.1
[M+Na]+ 387.07852 187.4
[M-H]- 363.08202 185.0
[M+NH4]+ 382.12312 189.8
[M+K]+ 403.05246 181.8
[M+H-H2O]+ 347.08656 171.0
[M+HCOO]- 409.08750 190.0
[M+CH3COO]- 423.10315 208.3
[M+Na-2H]- 385.06397 181.6
[M]+ 364.08875 178.3
[M]- 364.08985 178.3
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.