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]+ 109.10118 115.1
[M+Na]+ 131.08312 122.9
[M-H]- 107.08662 117.7
[M+NH4]+ 126.12772 130.1
[M+K]+ 147.05706 124.4
[M+H-H2O]+ 91.091160 100.8
[M+HCOO]- 153.09210 131.8
[M+CH3COO]- 167.10775 182.4
[M+Na-2H]- 129.06857 121.3
[M]+ 108.09335 116.8
[M]- 108.09445 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