CID 13438501

3-bromocyclohexane-1,2-dione

Structural Information

Molecular Formula
C6H7BrO2
SMILES
C1CC(C(=O)C(=O)C1)Br
InChI
InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h4H,1-3H2
InChIKey
WTKNTVZMJPXZPR-UHFFFAOYSA-N
Compound name
3-bromocyclohexane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

88
Patents

189.96294 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.970216 129.2
[M+Na]+ 212.952158 140.3
[M-H]- 188.955664 135.5
[M+NH4]+ 207.996763 152.4
[M+K]+ 228.926098 130.5
[M+H-H2O]+ 172.960200 130.3
[M+HCOO]- 234.961141 148.8
[M+CH3COO]- 248.976791 178.7
[M+Na-2H]- 210.937606 135.8
[M]+ 189.96239142 144.7
[M]- 189.96348858 144.7
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