CID 15361578

Schembl2444081

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

21
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 117.1
[M+Na]+ 131.04674 125.7
[M-H]- 107.05024 121.2
[M+NH4]+ 126.09134 140.4
[M+K]+ 147.02068 124.6
[M+H-H2O]+ 91.054780 112.5
[M+HCOO]- 153.05572 141.5
[M+CH3COO]- 167.07137 167.9
[M+Na-2H]- 129.03219 125.0
[M]+ 108.05697 116.1
[M]- 108.05807 116.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.