CID 123618563

1-ethynyl-1-methylcyclopentane

Structural Information

Molecular Formula
C8H12
SMILES
CC1(CCCC1)C#C
InChI
InChI=1S/C8H12/c1-3-8(2)6-4-5-7-8/h1H,4-7H2,2H3
InChIKey
NNGMTMULEKGSTL-UHFFFAOYSA-N
Compound name
1-ethynyl-1-methylcyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

108.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.101176 123.7
[M+Na]+ 131.083118 133.9
[M-H]- 107.086624 126.2
[M+NH4]+ 126.127723 147.6
[M+K]+ 147.057058 129.7
[M+H-H2O]+ 91.091160 113.7
[M+HCOO]- 153.092101 141.1
[M+CH3COO]- 167.107751 177.0
[M+Na-2H]- 129.068566 128.8
[M]+ 108.09335142 116.0
[M]- 108.09444858 116.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe