CID 239587

4-acetylcyclohexene

Structural Information

Molecular Formula
C8H12O
SMILES
CC(=O)C1CCC=CC1
InChI
InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3
InChIKey
DJCDJUMICVADAG-UHFFFAOYSA-N
Compound name
1-cyclohex-3-en-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

124.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 125.0
[M+Na]+ 147.07803 130.8
[M-H]- 123.08153 128.2
[M+NH4]+ 142.12263 147.1
[M+K]+ 163.05197 130.1
[M+H-H2O]+ 107.08607 119.9
[M+HCOO]- 169.08701 146.5
[M+CH3COO]- 183.10266 171.0
[M+Na-2H]- 145.06348 130.7
[M]+ 124.08826 121.8
[M]- 124.08936 121.8
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