CID 688312

2-propenoic acid, 3-(3-bromo-4-fluorophenyl)-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

243.95352 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.96080 142.0
[M+Na]+ 266.94274 154.1
[M-H]- 242.94624 146.1
[M+NH4]+ 261.98734 162.6
[M+K]+ 282.91668 142.1
[M+H-H2O]+ 226.95078 141.7
[M+HCOO]- 288.95172 161.3
[M+CH3COO]- 302.96737 186.4
[M+Na-2H]- 264.92819 147.4
[M]+ 243.95297 158.9
[M]- 243.95407 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