CID 244963

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

291.87344 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.88072 133.7
[M+Na]+ 314.86266 146.7
[M-H]- 290.86616 141.3
[M+NH4]+ 309.90726 153.7
[M+K]+ 330.83660 131.4
[M+H-H2O]+ 274.87070 142.1
[M+HCOO]- 336.87164 149.9
[M+CH3COO]- 350.88729 204.1
[M+Na-2H]- 312.84811 139.5
[M]+ 291.87289 168.5
[M]- 291.87399 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