CID 54132691

(but-3-yn-1-yl)cyclobutane

Structural Information

Molecular Formula
C8H12
SMILES
C#CCCC1CCC1
InChI
InChI=1S/C8H12/c1-2-3-5-8-6-4-7-8/h1,8H,3-7H2
InChIKey
PNTPEKQGGZRSNM-UHFFFAOYSA-N
Compound name
but-3-ynylcyclobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

108.0939 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.101176 115.1
[M+Na]+ 131.083118 122.9
[M-H]- 107.086624 117.7
[M+NH4]+ 126.127723 130.1
[M+K]+ 147.057058 124.4
[M+H-H2O]+ 91.091160 100.8
[M+HCOO]- 153.092101 131.8
[M+CH3COO]- 167.107751 182.4
[M+Na-2H]- 129.068566 121.3
[M]+ 108.09335142 116.8
[M]- 108.09444858 116.8
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