CID 85845

Menadione epoxide

Structural Information

Molecular Formula
C11H8O3
SMILES
CC12C(O1)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C11H8O3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14-11/h2-5,10H,1H3
InChIKey
NNUKDUBCRRYXDC-UHFFFAOYSA-N
Compound name
1a-methyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

45
Patents

188.04735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05463 138.9
[M+Na]+ 211.03657 151.9
[M-H]- 187.04007 146.8
[M+NH4]+ 206.08117 157.0
[M+K]+ 227.01051 150.1
[M+H-H2O]+ 171.04461 133.6
[M+HCOO]- 233.04555 159.0
[M+CH3COO]- 247.06120 153.5
[M+Na-2H]- 209.02202 148.7
[M]+ 188.04680 144.4
[M]- 188.04790 144.4
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.