CID 14511

3-methyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C7H10O
SMILES
CC1=CC(=O)CCC1
InChI
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChIKey
IITQJMYAYSNIMI-UHFFFAOYSA-N
Compound name
3-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

18
References

1522
Patents

110.073166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.080442 119.2
[M+Na]+ 133.062384 126.7
[M-H]- 109.065890 123.0
[M+NH4]+ 128.106989 142.3
[M+K]+ 149.036324 125.9
[M+H-H2O]+ 93.070426 114.5
[M+HCOO]- 155.071367 142.1
[M+CH3COO]- 169.087017 168.2
[M+Na-2H]- 131.047832 126.1
[M]+ 110.07261742 116.7
[M]- 110.07371458 116.7
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