CID 78892

3-aminocyclohex-2-en-1-one

Structural Information

Molecular Formula
C6H9NO
SMILES
C1CC(=CC(=O)C1)N
InChI
InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2
InChIKey
ZZMRPOAHZITKBV-UHFFFAOYSA-N
Compound name
3-aminocyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

580
Patents

111.06841 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 119.7
[M+Na]+ 134.05763 126.7
[M-H]- 110.06113 122.9
[M+NH4]+ 129.10223 142.0
[M+K]+ 150.03157 125.6
[M+H-H2O]+ 94.065670 114.7
[M+HCOO]- 156.06661 143.2
[M+CH3COO]- 170.08226 169.2
[M+Na-2H]- 132.04308 126.2
[M]+ 111.06786 115.0
[M]- 111.06896 115.0
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