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: 310
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]+	227.12779	150.1
[M+Na]+	249.10973	157.9
[M+NH4]+	244.15433	157.1
[M+K]+	265.08367	154.2
[M-H]-	225.11323	149.7
[M+Na-2H]-	247.09518	150.7
[M]+	226.11996	150.6
[M]-	226.12106	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe