CID 4175082

38969-08-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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

literature stripe

Patent stripe

patents stripe