CID 467478

Chembl310405

Structural Information

Molecular Formula
C15H16O4
SMILES
CC1=CC2=C(C=C1)C(=C(C(=C2C(C)C)O)O)C(=O)O
InChI
InChI=1S/C15H16O4/c1-7(2)11-10-6-8(3)4-5-9(10)12(15(18)19)14(17)13(11)16/h4-7,16-17H,1-3H3,(H,18,19)
InChIKey
OLCFWQNMCDUEMF-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

144
Patents

260.10486 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 156.7
[M+Na]+ 283.09408 165.6
[M-H]- 259.09758 158.2
[M+NH4]+ 278.13868 173.3
[M+K]+ 299.06802 162.1
[M+H-H2O]+ 243.10212 151.5
[M+HCOO]- 305.10306 173.5
[M+CH3COO]- 319.11871 194.9
[M+Na-2H]- 281.07953 157.8
[M]+ 260.10431 157.8
[M]- 260.10541 157.8
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