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

3
Patents

213.96294 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.97022 134.0
[M+Na]+ 236.95216 138.3
[M+NH4]+ 231.99676 138.9
[M+K]+ 252.92610 138.5
[M-H]- 212.95566 134.5
[M+Na-2H]- 234.93761 137.1
[M]+ 213.96239 133.5
[M]- 213.96349 133.5
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