CID 246585

Alpha-bromocinnamic acid

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C1=CC=C(C=C1)C=C(C(=O)O)Br
InChI
InChI=1S/C9H7BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKey
HBMGEXMZDMAEDN-UHFFFAOYSA-N
Compound name
2-bromo-3-phenylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

225.96294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.97022 140.3
[M+Na]+ 248.95216 150.5
[M-H]- 224.95566 145.2
[M+NH4]+ 243.99676 161.1
[M+K]+ 264.92610 139.3
[M+H-H2O]+ 208.96020 140.7
[M+HCOO]- 270.96114 159.8
[M+CH3COO]- 284.97679 182.6
[M+Na-2H]- 246.93761 146.5
[M]+ 225.96239 157.1
[M]- 225.96349 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe