CID 231114

2-hydroxy-3-(2-methyl-1-propenyl)-1,4-naphthoquinone

Structural Information

Molecular Formula
C14H12O3
SMILES
CC(=CC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
InChI
InChI=1S/C14H12O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h3-7,15H,1-2H3
InChIKey
JCBLOUSNKOCZTD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-methylprop-1-enyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

15
Patents

228.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 146.8
[M+Na]+ 251.06786 156.3
[M-H]- 227.07136 150.7
[M+NH4]+ 246.11246 166.0
[M+K]+ 267.04180 152.3
[M+H-H2O]+ 211.07590 141.4
[M+HCOO]- 273.07684 166.9
[M+CH3COO]- 287.09249 190.2
[M+Na-2H]- 249.05331 150.5
[M]+ 228.07809 147.2
[M]- 228.07919 147.2
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