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

34
Patents

239.97859 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98587 144.0
[M+Na]+ 262.96781 154.6
[M-H]- 238.97131 149.0
[M+NH4]+ 258.01241 164.5
[M+K]+ 278.94175 143.2
[M+H-H2O]+ 222.97585 144.3
[M+HCOO]- 284.97679 163.1
[M+CH3COO]- 298.99244 186.5
[M+Na-2H]- 260.95326 149.0
[M]+ 239.97804 161.4
[M]- 239.97914 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