CID 136839

4,4-dimethyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC1(CCC(=O)C=C1)C
InChI
InChI=1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
InChIKey
HAUNPYVLVAIUOO-UHFFFAOYSA-N
Compound name
4,4-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1157
Patents

124.08881 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.096086 123.1
[M+Na]+ 147.078028 131.1
[M-H]- 123.081534 127.1
[M+NH4]+ 142.122633 147.7
[M+K]+ 163.051968 130.2
[M+H-H2O]+ 107.086070 119.1
[M+HCOO]- 169.087011 145.7
[M+CH3COO]- 183.102661 170.8
[M+Na-2H]- 145.063476 130.6
[M]+ 124.08826142 121.3
[M]- 124.08935858 121.3
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