CID 10887898

2,3-dimethyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC1=C(C(=O)CCC1)C
InChI
InChI=1S/C8H12O/c1-6-4-3-5-8(9)7(6)2/h3-5H2,1-2H3
InChIKey
FRJKTQQNQDTORT-UHFFFAOYSA-N
Compound name
2,3-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

144
Patents

124.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 123.0
[M+Na]+ 147.07803 131.0
[M-H]- 123.08153 126.9
[M+NH4]+ 142.12263 145.8
[M+K]+ 163.05197 129.9
[M+H-H2O]+ 107.08607 118.4
[M+HCOO]- 169.08701 145.5
[M+CH3COO]- 183.10266 172.4
[M+Na-2H]- 145.06348 128.6
[M]+ 124.08826 121.2
[M]- 124.08936 121.2
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