CID 4106516

3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C8H7BrO2
SMILES
CC1=CC(=O)C(=C(C1=O)Br)C
InChI
InChI=1S/C8H7BrO2/c1-4-3-6(10)5(2)7(9)8(4)11/h3H,1-2H3
InChIKey
VVGUYAUHNXWDRC-UHFFFAOYSA-N
Compound name
3-bromo-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

213.96294 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.970216 131.4
[M+Na]+ 236.952158 145.4
[M-H]- 212.955664 138.8
[M+NH4]+ 231.996763 154.6
[M+K]+ 252.926098 134.8
[M+H-H2O]+ 196.960200 132.5
[M+HCOO]- 258.961141 153.2
[M+CH3COO]- 272.976791 185.9
[M+Na-2H]- 234.937606 137.9
[M]+ 213.96239142 151.1
[M]- 213.96348858 151.1
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