CID 16760346

Tetrabromocinnamic acid

Structural Information

Molecular Formula
C9H4Br4O2
SMILES
C1=C(C(=C(C(=C1Br)Br)Br)Br)/C=C/C(=O)O
InChI
InChI=1S/C9H4Br4O2/c10-5-3-4(1-2-6(14)15)7(11)9(13)8(5)12/h1-3H,(H,14,15)/b2-1+
InChIKey
SVJQCVOKYJWUBC-OWOJBTEDSA-N
Compound name
(E)-3-(2,3,4,5-tetrabromophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

909
Patents

459.6945 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.70178 151.7
[M+Na]+ 482.68372 157.9
[M-H]- 458.68722 155.3
[M+NH4]+ 477.72832 161.5
[M+K]+ 498.65766 144.2
[M+H-H2O]+ 442.69176 169.3
[M+HCOO]- 504.69270 156.8
[M+CH3COO]- 518.70835 236.2
[M+Na-2H]- 480.66917 153.4
[M]+ 459.69395 189.9
[M]- 459.69505 189.9
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

No patent data available for this compound.