CID 165368653

Discodiene

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

C[C@H]1CCCC2=CC=CC[C@@]12C

InChI

InChI=1S/C12H18/c1-10-6-5-8-11-7-3-4-9-12(10,11)2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-,12-/m0/s1

InChIKey

BEUFNPDESFGGNV-JQWIXIFHSA-N

Compound name

(4S,4aS)-4,4a-dimethyl-2,3,4,5-tetrahydro-1H-naphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.14085 Da
Monoisotopic Mass: 4.0
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]+	163.148126	136.3
[M+Na]+	185.130068	142.7
[M-H]-	161.133574	140.3
[M+NH4]+	180.174673	160.2
[M+K]+	201.104008	140.1
[M+H-H2O]+	145.138110	130.9
[M+HCOO]-	207.139051	155.5
[M+CH3COO]-	221.154701	179.6
[M+Na-2H]-	183.115516	143.4
[M]+	162.14030142	132.3
[M]-	162.14139858	132.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.