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]+ 256.90779 140.1
[M+Na]+ 278.88973 153.3
[M-H]- 254.89323 143.6
[M+NH4]+ 273.93433 162.4
[M+K]+ 294.86367 141.7
[M+H-H2O]+ 238.89777 140.0
[M+HCOO]- 300.89871 153.7
[M+CH3COO]- 314.91436 184.8
[M+Na-2H]- 276.87518 143.2
[M]+ 255.89996 157.7
[M]- 255.90106 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.