CID 141010

Bicycloheptane

Structural Information

Molecular Formula

C₁₄H₂₆

SMILES

C1CCCC2CCCCCCC2CC1

InChI

InChI=1S/C14H26/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h13-14H,1-12H2

InChIKey

CUBTWQSTVSBAON-UHFFFAOYSA-N

Compound name

1,2,3,4,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrooctalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 15815
Patents: 194.20345 Da
Monoisotopic Mass: 6.8
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]+	195.21073	125.1
[M+Na]+	217.19267	126.2
[M-H]-	193.19617	125.5
[M+NH4]+	212.23727	126.1
[M+K]+	233.16661	126.6
[M+H-H2O]+	177.20071	124.3
[M+HCOO]-	239.20165	125.8
[M+CH3COO]-	253.21730	125.4
[M+Na-2H]-	215.17812	124.5
[M]+	194.20290	124.9
[M]-	194.20400	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe