CID 10538058

222028-65-1

Structural Information

Molecular Formula
C10H9BrO2
SMILES
CC1=C(C=CC(=C1)/C=C/C(=O)O)Br
InChI
InChI=1S/C10H9BrO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKey
XNXYODNQTPMVQG-HWKANZROSA-N
Compound name
(E)-3-(4-bromo-3-methylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

239.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.985866 142.7
[M+Na]+ 262.967808 154.4
[M-H]- 238.971314 148.0
[M+NH4]+ 258.012413 163.6
[M+K]+ 278.941748 142.6
[M+H-H2O]+ 222.975850 143.1
[M+HCOO]- 284.976791 162.7
[M+CH3COO]- 298.992441 186.7
[M+Na-2H]- 260.953256 148.3
[M]+ 239.97804142 161.1
[M]- 239.97913858 161.1
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