CID 2517820

1022081-97-5

Structural Information

Molecular Formula
C9H6BrClO2
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)Cl)Br
InChI
InChI=1S/C9H6BrClO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
TZPKGXJKJIOUNI-DUXPYHPUSA-N
Compound name
(E)-3-(4-bromo-3-chlorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

259.92398 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.93126 142.7
[M+Na]+ 282.91320 155.9
[M-H]- 258.91670 148.1
[M+NH4]+ 277.95780 163.7
[M+K]+ 298.88714 142.3
[M+H-H2O]+ 242.92124 144.3
[M+HCOO]- 304.92218 158.8
[M+CH3COO]- 318.93783 187.5
[M+Na-2H]- 280.89865 148.6
[M]+ 259.92343 162.7
[M]- 259.92453 162.7
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

patents stripe