CID 4424351

2,6-dibromo-3,5-dimethyl-1,4-benzoquinone

Structural Information

Molecular Formula
C8H6Br2O2
SMILES
CC1=C(C(=O)C(=C(C1=O)C)Br)Br
InChI
InChI=1S/C8H6Br2O2/c1-3-5(9)8(12)6(10)4(2)7(3)11/h1-2H3
InChIKey
LAGROTQXGYXIRW-UHFFFAOYSA-N
Compound name
2,6-dibromo-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

291.87344 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.880716 133.7
[M+Na]+ 314.862658 146.7
[M-H]- 290.866164 141.3
[M+NH4]+ 309.907263 153.7
[M+K]+ 330.836598 131.4
[M+H-H2O]+ 274.870700 142.1
[M+HCOO]- 336.871641 149.9
[M+CH3COO]- 350.887291 204.1
[M+Na-2H]- 312.848106 139.5
[M]+ 291.87289142 168.5
[M]- 291.87398858 168.5
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