CID 10205

Plumbagin

Structural Information

Molecular Formula
C11H8O3
SMILES
CC1=CC(=O)C2=C(C1=O)C=CC=C2O
InChI
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
InChIKey
VCMMXZQDRFWYSE-UHFFFAOYSA-N
Compound name
5-hydroxy-2-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

901
References

6892
Patents

188.04735 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.054626 134.1
[M+Na]+ 211.036568 144.9
[M-H]- 187.040074 138.5
[M+NH4]+ 206.081173 155.0
[M+K]+ 227.010508 141.6
[M+H-H2O]+ 171.044610 129.1
[M+HCOO]- 233.045551 156.1
[M+CH3COO]- 247.061201 181.7
[M+Na-2H]- 209.022016 140.6
[M]+ 188.04680142 134.9
[M]- 188.04789858 134.9
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