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]+ 240.98587 142.7
[M+Na]+ 262.96781 154.4
[M-H]- 238.97131 148.0
[M+NH4]+ 258.01241 163.6
[M+K]+ 278.94175 142.6
[M+H-H2O]+ 222.97585 143.1
[M+HCOO]- 284.97679 162.7
[M+CH3COO]- 298.99244 186.7
[M+Na-2H]- 260.95326 148.3
[M]+ 239.97804 161.1
[M]- 239.97914 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