CID 162738267

En300-1945873

Structural Information

Molecular Formula
C9H6BrF3O2
SMILES
C1=CC(=C(C(=C1)Br)F)C(CC(=O)O)(F)F
InChI
InChI=1S/C9H6BrF3O2/c10-6-3-1-2-5(8(6)11)9(12,13)4-7(14)15/h1-3H,4H2,(H,14,15)
InChIKey
KOBWPNWNQGFWDW-UHFFFAOYSA-N
Compound name
3-(3-bromo-2-fluorophenyl)-3,3-difluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.95032 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.95760 152.1
[M+Na]+ 304.93954 164.2
[M-H]- 280.94304 153.7
[M+NH4]+ 299.98414 171.1
[M+K]+ 320.91348 152.2
[M+H-H2O]+ 264.94758 150.2
[M+HCOO]- 326.94852 167.6
[M+CH3COO]- 340.96417 193.4
[M+Na-2H]- 302.92499 156.6
[M]+ 281.94977 166.8
[M]- 281.95087 166.8
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.