CID 13158099

91121-59-4

Structural Information

Molecular Formula
C10H9BrO2
SMILES
C/C(=C\C(=O)O)/C1=CC(=CC=C1)Br
InChI
InChI=1S/C10H9BrO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)/b7-5+
InChIKey
PFEJJKHATQGTGW-FNORWQNLSA-N
Compound name
(E)-3-(3-bromophenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

239.97859 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.985866 144.0
[M+Na]+ 262.967808 154.6
[M-H]- 238.971314 149.0
[M+NH4]+ 258.012413 164.5
[M+K]+ 278.941748 143.2
[M+H-H2O]+ 222.975850 144.3
[M+HCOO]- 284.976791 163.1
[M+CH3COO]- 298.992441 186.5
[M+Na-2H]- 260.953256 149.0
[M]+ 239.97804142 161.4
[M]- 239.97913858 161.4
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