CID 101870

Bicyclo[2.2.1]hept-2-ene, 5-methyl-

Structural Information

Molecular Formula

C₈H₁₂

SMILES

CC1CC2CC1C=C2

InChI

InChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h2-3,6-8H,4-5H2,1H3

InChIKey

PCBPVYHMZBWMAZ-UHFFFAOYSA-N

Compound name

5-methylbicyclo[2.2.1]hept-2-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18044
Patents: 108.0939 Da
Monoisotopic Mass: 2.6
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]+	109.10118	123.0
[M+Na]+	131.08312	131.4
[M-H]-	107.08662	126.3
[M+NH4]+	126.12772	151.3
[M+K]+	147.05706	129.8
[M+H-H2O]+	91.091160	119.2
[M+HCOO]-	153.09210	146.1
[M+CH3COO]-	167.10775	169.6
[M+Na-2H]-	129.06857	128.2
[M]+	108.09335	122.2
[M]-	108.09445	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe