CID 15361578

Schembl14108058

Structural Information

Molecular Formula
C7H8O
SMILES
CC1C=CC(=O)C=C1
InChI
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-6H,1H3
InChIKey
PAXYTJVAGMMBQX-UHFFFAOYSA-N
Compound name
4-methylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

108.05752 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.06480 118.8
[M+Na]+ 131.04674 132.3
[M+NH4]+ 126.09134 128.6
[M+K]+ 147.02068 125.5
[M-H]- 107.05024 121.5
[M+Na-2H]- 129.03219 126.6
[M]+ 108.05697 121.5
[M]- 108.05807 121.5
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