CID 15462844

5,5-dimethyl-8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Structural Information

Molecular Formula
C13H14O3
SMILES
CC1(CCC(=O)C2=C1C=CC(=C2)C(=O)O)C
InChI
InChI=1S/C13H14O3/c1-13(2)6-5-11(14)9-7-8(12(15)16)3-4-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKey
DGHJZSDUBZRQAR-UHFFFAOYSA-N
Compound name
5,5-dimethyl-8-oxo-6,7-dihydronaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

218.0943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 147.1
[M+Na]+ 241.08352 159.5
[M+NH4]+ 236.12812 156.7
[M+K]+ 257.05746 151.8
[M-H]- 217.08702 148.7
[M+Na-2H]- 239.06897 153.1
[M]+ 218.09375 149.4
[M]- 218.09485 149.4
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

patents stripe