CID 81218084

Potassium 2-(3-bromobenzenesulfonyl)-2,2-difluoroacetate

Structural Information

Molecular Formula
C8H5BrF2O4S
SMILES
C1=CC(=CC(=C1)Br)S(=O)(=O)C(C(=O)O)(F)F
InChI
InChI=1S/C8H5BrF2O4S/c9-5-2-1-3-6(4-5)16(14,15)8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKey
ZCQBOLPTVXZWGW-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)sulfonyl-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.906 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.91328 148.0
[M+Na]+ 336.89522 160.3
[M-H]- 312.89872 151.0
[M+NH4]+ 331.93982 166.0
[M+K]+ 352.86916 148.2
[M+H-H2O]+ 296.90326 147.2
[M+HCOO]- 358.90420 159.4
[M+CH3COO]- 372.91985 193.1
[M+Na-2H]- 334.88067 153.6
[M]+ 313.90545 166.3
[M]- 313.90655 166.3
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.