CID 2388817

3-[allyl-(4-fluoro-phenyl)-sulfamoyl]-4-chloro-benzoic acid

Structural Information

Molecular Formula
C16H13ClFNO4S
SMILES
C=CCN(C1=CC=C(C=C1)F)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C16H13ClFNO4S/c1-2-9-19(13-6-4-12(18)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)17/h2-8,10H,1,9H2,(H,20,21)
InChIKey
BNLMJDUQUYBCLZ-UHFFFAOYSA-N
Compound name
4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.02377 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.03105 177.2
[M+Na]+ 392.01299 185.8
[M-H]- 368.01649 183.2
[M+NH4]+ 387.05759 190.4
[M+K]+ 407.98693 180.0
[M+H-H2O]+ 352.02103 169.9
[M+HCOO]- 414.02197 189.2
[M+CH3COO]- 428.03762 213.7
[M+Na-2H]- 389.99844 178.1
[M]+ 369.02322 182.1
[M]- 369.02432 182.1
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.