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

38
Patents

218.0943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 145.4
[M+Na]+ 241.083518 154.0
[M-H]- 217.087024 149.0
[M+NH4]+ 236.128123 166.6
[M+K]+ 257.057458 151.1
[M+H-H2O]+ 201.091560 140.6
[M+HCOO]- 263.092501 164.1
[M+CH3COO]- 277.108151 187.3
[M+Na-2H]- 239.068966 150.3
[M]+ 218.09375142 144.6
[M]- 218.09484858 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