CID 5376063

29366-43-6

Structural Information

Molecular Formula
C14H12O3
SMILES
CC/C=C/C1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C14H12O3/c1-2-3-6-11-12(15)9-7-4-5-8-10(9)13(16)14(11)17/h3-8,15H,2H2,1H3/b6-3+
InChIKey
OCJSSYHNQRKXTO-ZZXKWVIFSA-N
Compound name
3-[(E)-but-1-enyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

228.07864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 147.1
[M+Na]+ 251.06786 156.8
[M-H]- 227.07136 150.9
[M+NH4]+ 246.11246 166.3
[M+K]+ 267.04180 152.3
[M+H-H2O]+ 211.07590 141.5
[M+HCOO]- 273.07684 168.1
[M+CH3COO]- 287.09249 189.3
[M+Na-2H]- 249.05331 151.9
[M]+ 228.07809 148.0
[M]- 228.07919 148.0
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