CID 93019

4-acetyl-1-methylcyclohexene

Structural Information

Molecular Formula
C9H14O
SMILES
CC1=CCC(CC1)C(=O)C
InChI
InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3
InChIKey
HOBBEYSRFFJETF-UHFFFAOYSA-N
Compound name
1-(4-methylcyclohex-3-en-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

135
Patents

138.10446 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 128.7
[M+Na]+ 161.093678 135.1
[M-H]- 137.097184 132.2
[M+NH4]+ 156.138283 150.6
[M+K]+ 177.067618 134.2
[M+H-H2O]+ 121.101720 123.7
[M+HCOO]- 183.102661 149.9
[M+CH3COO]- 197.118311 175.2
[M+Na-2H]- 159.079126 133.2
[M]+ 138.10391142 126.3
[M]- 138.10500858 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