CID 18187175

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

Structural Information

Molecular Formula
C8H13NO
SMILES
CC1(CCC(=CC1=O)N)C
InChI
InChI=1S/C8H13NO/c1-8(2)4-3-6(9)5-7(8)10/h5H,3-4,9H2,1-2H3
InChIKey
SZTYOBVVBFZNGB-UHFFFAOYSA-N
Compound name
3-amino-6,6-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
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 127.5
[M+Na]+ 162.088938 135.5
[M-H]- 138.092444 131.1
[M+NH4]+ 157.133543 151.1
[M+K]+ 178.062878 134.1
[M+H-H2O]+ 122.096980 123.3
[M+HCOO]- 184.097921 150.3
[M+CH3COO]- 198.113571 176.0
[M+Na-2H]- 160.074386 133.3
[M]+ 139.09917142 124.2
[M]- 139.10026858 124.2
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