CID 144182

66438-88-8

Structural Information

Molecular Formula

C₈H₁₂

SMILES

CC1(CC(C1)C#C)C

InChI

InChI=1S/C8H12/c1-4-7-5-8(2,3)6-7/h1,7H,5-6H2,2-3H3

InChIKey

PXEFRHXCZUHQRZ-UHFFFAOYSA-N

Compound name

3-ethynyl-1,1-dimethylcyclobutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
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]+	109.101176	116.5
[M+Na]+	131.083118	126.0
[M-H]-	107.086624	120.0
[M+NH4]+	126.127723	133.6
[M+K]+	147.057058	127.0
[M+H-H2O]+	91.091160	103.8
[M+HCOO]-	153.092101	133.2
[M+CH3COO]-	167.107751	183.0
[M+Na-2H]-	129.068566	123.0
[M]+	108.09335142	118.8
[M]-	108.09444858	118.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe