CID 80219

3-(dimethylamino)cyclohex-2-en-1-one

Structural Information

Molecular Formula
C8H13NO
SMILES
CN(C)C1=CC(=O)CCC1
InChI
InChI=1S/C8H13NO/c1-9(2)7-4-3-5-8(10)6-7/h6H,3-5H2,1-2H3
InChIKey
LLNZJTODFKRLIM-UHFFFAOYSA-N
Compound name
3-(dimethylamino)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

139.09972 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 128.0
[M+Na]+ 162.088938 134.3
[M-H]- 138.092444 132.9
[M+NH4]+ 157.133543 150.1
[M+K]+ 178.062878 134.4
[M+H-H2O]+ 122.096980 122.3
[M+HCOO]- 184.097921 152.0
[M+CH3COO]- 198.113571 179.6
[M+Na-2H]- 160.074386 133.7
[M]+ 139.09917142 126.3
[M]- 139.10026858 126.3
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