CID 688321

2-bromocinnamic acid

Structural Information

Molecular Formula
C9H7BrO2
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)Br
InChI
InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKey
OMHDOOAFLCMRFX-AATRIKPKSA-N
Compound name
(E)-3-(2-bromophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

283
Patents

225.96294 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.970216 139.0
[M+Na]+ 248.952158 150.3
[M-H]- 224.955664 144.1
[M+NH4]+ 243.996763 160.1
[M+K]+ 264.926098 138.7
[M+H-H2O]+ 208.960200 139.5
[M+HCOO]- 270.961141 159.4
[M+CH3COO]- 284.976791 182.8
[M+Na-2H]- 246.937606 145.7
[M]+ 225.96239142 156.7
[M]- 225.96348858 156.7
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