CID 9245

Bicyclo[4.1.0]heptane

Structural Information

Molecular Formula

C₇H₁₂

SMILES

C1CCC2CC2C1

InChI

InChI=1S/C7H12/c1-2-4-7-5-6(7)3-1/h6-7H,1-5H2

InChIKey

WPHGSKGZRAQSGP-UHFFFAOYSA-N

Compound name

bicyclo[4.1.0]heptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 18
References: 11525
Patents: 96.0939 Da
Monoisotopic Mass: 3.0
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]+	97.101176	119.2
[M+Na]+	119.083118	127.4
[M-H]-	95.086624	124.3
[M+NH4]+	114.127723	138.6
[M+K]+	135.057058	125.9
[M+H-H2O]+	79.091160	113.7
[M+HCOO]-	141.092101	140.2
[M+CH3COO]-	155.107751	170.6
[M+Na-2H]-	117.068566	127.6
[M]+	96.09335142	117.9
[M]-	96.09444858	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe