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

8
Patents

108.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.10118 123.7
[M+Na]+ 131.08312 133.9
[M-H]- 107.08662 126.2
[M+NH4]+ 126.12772 147.6
[M+K]+ 147.05706 129.7
[M+H-H2O]+ 91.091160 113.7
[M+HCOO]- 153.09210 141.1
[M+CH3COO]- 167.10775 177.0
[M+Na-2H]- 129.06857 128.8
[M]+ 108.09335 116.0
[M]- 108.09445 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