CID 13481193

3-amino-2-bromo-5,5-dimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C8H12BrNO
SMILES
CC1(CC(=C(C(=O)C1)Br)N)C
InChI
InChI=1S/C8H12BrNO/c1-8(2)3-5(10)7(9)6(11)4-8/h3-4,10H2,1-2H3
InChIKey
OSZBFYXZPCAKFN-UHFFFAOYSA-N
Compound name
3-amino-2-bromo-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

217.01022 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.01750 136.7
[M+Na]+ 239.99944 148.6
[M-H]- 216.00294 143.0
[M+NH4]+ 235.04404 160.7
[M+K]+ 255.97338 137.6
[M+H-H2O]+ 200.00748 137.9
[M+HCOO]- 262.00842 156.9
[M+CH3COO]- 276.02407 187.5
[M+Na-2H]- 237.98489 142.9
[M]+ 217.00967 152.6
[M]- 217.01077 152.6
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