CID 78913

4-methylcyclohex-3-en-1-one

Structural Information

Molecular Formula
C7H10O
SMILES
CC1=CCC(=O)CC1
InChI
InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3
InChIKey
POKCGQXKNIJLCR-UHFFFAOYSA-N
Compound name
4-methylcyclohex-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

110.073166 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 120.6
[M+Na]+ 133.06238 133.2
[M+NH4]+ 128.10699 130.4
[M+K]+ 149.03632 126.6
[M-H]- 109.06589 123.2
[M+Na-2H]- 131.04783 127.5
[M]+ 110.07262 123.1
[M]- 110.07371 123.1
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