CID 10243103

Gtri-02

Structural Information

Molecular Formula
C13H14O4
SMILES
CC1=C2C(=CC(=C1C(=O)C)O)CC(CC2=O)O
InChI
InChI=1S/C13H14O4/c1-6-12(7(2)14)10(16)4-8-3-9(15)5-11(17)13(6)8/h4,9,15-16H,3,5H2,1-2H3
InChIKey
ODXUROYZJHIZHE-UHFFFAOYSA-N
Compound name
7-acetyl-3,6-dihydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

10
Patents

234.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.096476 148.1
[M+Na]+ 257.078418 156.9
[M-H]- 233.081924 150.6
[M+NH4]+ 252.123023 166.3
[M+K]+ 273.052358 153.8
[M+H-H2O]+ 217.086460 143.1
[M+HCOO]- 279.087401 165.4
[M+CH3COO]- 293.103051 190.2
[M+Na-2H]- 255.063866 150.1
[M]+ 234.08865142 147.4
[M]- 234.08974858 147.4
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