CID 688316

202865-71-2

Structural Information

Molecular Formula
C9H6BrFO2
SMILES
C1=CC(=C(C=C1Br)/C=C/C(=O)O)F
InChI
InChI=1S/C9H6BrFO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey
ROTBALNVXDGIQY-DAFODLJHSA-N
Compound name
(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

243.95352 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.960796 142.0
[M+Na]+ 266.942738 154.1
[M-H]- 242.946244 146.1
[M+NH4]+ 261.987343 162.6
[M+K]+ 282.916678 142.1
[M+H-H2O]+ 226.950780 141.7
[M+HCOO]- 288.951721 161.3
[M+CH3COO]- 302.967371 186.4
[M+Na-2H]- 264.928186 147.4
[M]+ 243.95297142 158.9
[M]- 243.95406858 158.9
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