CID 129808945

Dtxsid101367511

Structural Information

Molecular Formula

C₁₂H₁₈

SMILES

C1CC2CC3CC=CC3CC2C1

InChI

InChI=1S/C12H18/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1,3,9-12H,2,4-8H2

InChIKey

QMAPDLRLBDPMRM-UHFFFAOYSA-N

Compound name

1,2,3,3a,4,4a,5,7a,8,8a-decahydro-s-indacene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.14085 Da
Monoisotopic Mass: 4.2
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]+	163.148126	138.8
[M+Na]+	185.130068	144.4
[M-H]-	161.133574	143.2
[M+NH4]+	180.174673	164.9
[M+K]+	201.104008	141.2
[M+H-H2O]+	145.138110	133.8
[M+HCOO]-	207.139051	157.8
[M+CH3COO]-	221.154701	151.6
[M+Na-2H]-	183.115516	141.2
[M]+	162.14030142	133.3
[M]-	162.14139858	133.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.