CID 542152

4-methoxybut-1-yne

Structural Information

Molecular Formula
C5H8O
SMILES
COCCC#C
InChI
InChI=1S/C5H8O/c1-3-4-5-6-2/h1H,4-5H2,2H3
InChIKey
RCYIWFITYHZCIW-UHFFFAOYSA-N
Compound name
4-methoxybut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1213
Patents

84.05752 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 112.0
[M+Na]+ 107.04674 122.2
[M-H]- 83.050244 112.2
[M+NH4]+ 102.09134 133.7
[M+K]+ 123.02068 121.5
[M+H-H2O]+ 67.054780 102.2
[M+HCOO]- 129.05572 131.0
[M+CH3COO]- 143.07137 174.5
[M+Na-2H]- 105.03219 119.4
[M]+ 84.056971 108.6
[M]- 84.058069 108.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe