CID 9233

Bicyclo[2.2.1]heptane

Structural Information

Molecular Formula

C₇H₁₂

SMILES

C1CC2CCC1C2

InChI

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

InChIKey

UMRZSTCPUPJPOJ-UHFFFAOYSA-N

Compound name

bicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 109
References: 136832
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	121.0
[M+Na]+	119.083118	127.9
[M-H]-	95.086624	123.7
[M+NH4]+	114.127723	149.3
[M+K]+	135.057058	126.8
[M+H-H2O]+	79.091160	117.0
[M+HCOO]-	141.092101	143.0
[M+CH3COO]-	155.107751	135.5
[M+Na-2H]-	117.068566	126.3
[M]+	96.09335142	118.0
[M]-	96.09444858	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe