CID 136680

873-95-0

Structural Information

Molecular Formula
C8H13NO
SMILES
CC1(CC(=CC(=O)C1)N)C
InChI
InChI=1S/C8H13NO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3
InChIKey
MTZNODTZOSBYJW-UHFFFAOYSA-N
Compound name
3-amino-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4282
Patents

139.09972 Da
Monoisotopic Mass

0.8
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