CID 79601971

2-(4-bromothiophen-3-yl)-2,2-difluoroacetic acid

Structural Information

Molecular Formula
C6H3BrF2O2S
SMILES
C1=C(C(=CS1)Br)C(C(=O)O)(F)F
InChI
InChI=1S/C6H3BrF2O2S/c7-4-2-12-1-3(4)6(8,9)5(10)11/h1-2H,(H,10,11)
InChIKey
IVJWIMYOJWKHOS-UHFFFAOYSA-N
Compound name
2-(4-bromothiophen-3-yl)-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.90051 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.907786 140.1
[M+Na]+ 278.889728 153.3
[M-H]- 254.893234 143.6
[M+NH4]+ 273.934333 162.4
[M+K]+ 294.863668 141.7
[M+H-H2O]+ 238.897770 140.0
[M+HCOO]- 300.898711 153.7
[M+CH3COO]- 314.914361 184.8
[M+Na-2H]- 276.875176 143.2
[M]+ 255.89996142 157.7
[M]- 255.90105858 157.7
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.