CID 100780

Nepodin

Structural Information

Molecular Formula
C13H12O3
SMILES
CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
InChI
InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
InChIKey
DMLHPCALHMPJHS-UHFFFAOYSA-N
Compound name
1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

132
Patents

216.07864 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 144.4
[M+Na]+ 239.06786 154.2
[M-H]- 215.07136 147.3
[M+NH4]+ 234.11246 163.4
[M+K]+ 255.04180 150.6
[M+H-H2O]+ 199.07590 139.2
[M+HCOO]- 261.07684 164.3
[M+CH3COO]- 275.09249 186.7
[M+Na-2H]- 237.05331 148.9
[M]+ 216.07809 145.4
[M]- 216.07919 145.4
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