CID 8718

137-18-8

Structural Information

Molecular Formula
C8H8O2
SMILES
CC1=CC(=O)C(=CC1=O)C
InChI
InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
InChIKey
MYKLQMNSFPAPLZ-UHFFFAOYSA-N
Compound name
2,5-dimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

2208
Patents

136.05243 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.059706 121.6
[M+Na]+ 159.041648 131.9
[M-H]- 135.045154 126.4
[M+NH4]+ 154.086253 144.3
[M+K]+ 175.015588 130.5
[M+H-H2O]+ 119.049690 117.2
[M+HCOO]- 181.050631 146.1
[M+CH3COO]- 195.066281 174.3
[M+Na-2H]- 157.027096 127.7
[M]+ 136.05188142 122.5
[M]- 136.05297858 122.5
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