CID 102571644

Compound np-020240

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CC1C(C2CCCCC2=CC1=O)CCC(=O)O

InChI

InChI=1S/C14H20O3/c1-9-11(6-7-14(16)17)12-5-3-2-4-10(12)8-13(9)15/h8-9,11-12H,2-7H2,1H3,(H,16,17)

InChIKey

SURAKSVUYKMLLE-UHFFFAOYSA-N

Compound name

3-(2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.14125 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.148526	153.5
[M+Na]+	259.130468	158.6
[M-H]-	235.133974	155.6
[M+NH4]+	254.175073	171.7
[M+K]+	275.104408	155.6
[M+H-H2O]+	219.138510	147.8
[M+HCOO]-	281.139451	168.9
[M+CH3COO]-	295.155101	191.6
[M+Na-2H]-	257.115916	154.7
[M]+	236.14070142	149.8
[M]-	236.14179858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.