CID 3016207

3-amino-2,6-dimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C8H13NO
SMILES
CC1CCC(=C(C1=O)C)N
InChI
InChI=1S/C8H13NO/c1-5-3-4-7(9)6(2)8(5)10/h5H,3-4,9H2,1-2H3
InChIKey
WQGRVQYVOJPBIL-UHFFFAOYSA-N
Compound name
3-amino-2,6-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

139.09972 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 128.0
[M+Na]+ 162.088938 136.1
[M-H]- 138.092444 131.7
[M+NH4]+ 157.133543 149.9
[M+K]+ 178.062878 134.5
[M+H-H2O]+ 122.096980 123.2
[M+HCOO]- 184.097921 150.8
[M+CH3COO]- 198.113571 177.7
[M+Na-2H]- 160.074386 132.0
[M]+ 139.09917142 124.8
[M]- 139.10026858 124.8
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