CID 11122

P-toluquinone

Structural Information

Molecular Formula
C7H6O2
SMILES
CC1=CC(=O)C=CC1=O
InChI
InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey
VTWDKFNVVLAELH-UHFFFAOYSA-N
Compound name
2-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

66
References

9197
Patents

122.03678 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.04406 118.0
[M+Na]+ 145.02600 127.8
[M-H]- 121.02950 122.5
[M+NH4]+ 140.07060 140.9
[M+K]+ 160.99994 126.6
[M+H-H2O]+ 105.03404 113.4
[M+HCOO]- 167.03498 142.8
[M+CH3COO]- 181.05063 170.1
[M+Na-2H]- 143.01145 125.3
[M]+ 122.03623 118.1
[M]- 122.03733 118.1
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