CID 16776156

5-chloro-3-(chlorosulfonyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C7H3Cl2FO4S
SMILES
C1=C(C=C(C(=C1C(=O)O)F)S(=O)(=O)Cl)Cl
InChI
InChI=1S/C7H3Cl2FO4S/c8-3-1-4(7(11)12)6(10)5(2-3)15(9,13)14/h1-2H,(H,11,12)
InChIKey
IIBGASARFLHIPQ-UHFFFAOYSA-N
Compound name
5-chloro-3-chlorosulfonyl-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

271.91132 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.91860 141.9
[M+Na]+ 294.90054 153.7
[M-H]- 270.90404 144.2
[M+NH4]+ 289.94514 159.8
[M+K]+ 310.87448 148.2
[M+H-H2O]+ 254.90858 138.8
[M+HCOO]- 316.90952 148.8
[M+CH3COO]- 330.92517 188.1
[M+Na-2H]- 292.88599 144.2
[M]+ 271.91077 147.0
[M]- 271.91187 147.0
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