CID 18691683

879360-14-2

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

C1CCC2C(C1)C(CCC2C(=O)O)C(=O)O

InChI

InChI=1S/C12H18O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h7-10H,1-6H2,(H,13,14)(H,15,16)

InChIKey

FEMXBCRRAJLQAS-UHFFFAOYSA-N

Compound name

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 293
Patents: 226.12051 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]+	227.127786	149.7
[M+Na]+	249.109728	152.8
[M-H]-	225.113234	150.0
[M+NH4]+	244.154333	167.0
[M+K]+	265.083668	150.7
[M+H-H2O]+	209.117770	144.4
[M+HCOO]-	271.118711	161.9
[M+CH3COO]-	285.134361	185.5
[M+Na-2H]-	247.095176	150.1
[M]+	226.11996142	142.5
[M]-	226.12105858	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe