CID 4055

Menadione

Structural Information

Molecular Formula
C11H8O2
SMILES
CC1=CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
InChIKey
MJVAVZPDRWSRRC-UHFFFAOYSA-N
Compound name
2-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2531
References

27305
Patents

172.05243 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.05971 132.7
[M+Na]+ 195.04165 147.8
[M+NH4]+ 190.08625 142.4
[M+K]+ 211.01559 140.3
[M-H]- 171.04515 135.9
[M+Na-2H]- 193.02710 140.1
[M]+ 172.05188 135.8
[M]- 172.05298 135.8
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