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 145.4
[M+Na]+ 241.08352 154.0
[M-H]- 217.08702 149.0
[M+NH4]+ 236.12812 166.6
[M+K]+ 257.05746 151.1
[M+H-H2O]+ 201.09156 140.6
[M+HCOO]- 263.09250 164.1
[M+CH3COO]- 277.10815 187.3
[M+Na-2H]- 239.06897 150.3
[M]+ 218.09375 144.6
[M]- 218.09485 144.6
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