CID 3530568

Ns00076832

Structural Information

Molecular Formula
C13H16O3
SMILES
CC1CC(C2=C(C1=O)C=C(C(=C2)OC)C)O
InChI
InChI=1S/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3
InChIKey
UCEGSXPHVOXHBN-UHFFFAOYSA-N
Compound name
4-hydroxy-6-methoxy-2,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 146.1
[M+Na]+ 243.099158 155.5
[M-H]- 219.102664 150.0
[M+NH4]+ 238.143763 165.9
[M+K]+ 259.073098 152.7
[M+H-H2O]+ 203.107200 140.8
[M+HCOO]- 265.108141 165.6
[M+CH3COO]- 279.123791 190.2
[M+Na-2H]- 241.084606 149.7
[M]+ 220.10939142 147.1
[M]- 220.11048858 147.1
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.