CID 50998474

5-(chlorosulfonyl)-2,3-difluorobenzoic acid

Structural Information

Molecular Formula
C7H3ClF2O4S
SMILES
C1=C(C=C(C(=C1C(=O)O)F)F)S(=O)(=O)Cl
InChI
InChI=1S/C7H3ClF2O4S/c8-15(13,14)3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChIKey
CXNWVFAMWRNPLN-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2,3-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

255.94086 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.94814 139.5
[M+Na]+ 278.93008 151.1
[M-H]- 254.93358 140.7
[M+NH4]+ 273.97468 157.5
[M+K]+ 294.90402 146.4
[M+H-H2O]+ 238.93812 134.3
[M+HCOO]- 300.93906 150.2
[M+CH3COO]- 314.95471 186.2
[M+Na-2H]- 276.91553 141.7
[M]+ 255.94031 142.4
[M]- 255.94141 142.4
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