CID 10965038

3-bromocyclohex-2-enone

Structural Information

Molecular Formula
C6H7BrO
SMILES
C1CC(=CC(=O)C1)Br
InChI
InChI=1S/C6H7BrO/c7-5-2-1-3-6(8)4-5/h4H,1-3H2
InChIKey
BVSMYYHGYVHWCD-UHFFFAOYSA-N
Compound name
3-bromocyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

95
Patents

173.96803 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.97531 126.6
[M+Na]+ 196.95725 137.7
[M-H]- 172.96075 132.9
[M+NH4]+ 192.00185 150.4
[M+K]+ 212.93119 127.8
[M+H-H2O]+ 156.96529 127.7
[M+HCOO]- 218.96623 147.2
[M+CH3COO]- 232.98188 176.3
[M+Na-2H]- 194.94270 134.8
[M]+ 173.96748 142.4
[M]- 173.96858 142.4
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