CID 97815

3-methyl-1-penten-4-yn-3-ol

Structural Information

Molecular Formula
C6H8O
SMILES
CC(C=C)(C#C)O
InChI
InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
InChIKey
VBATUBQIYXCZPA-UHFFFAOYSA-N
Compound name
3-methylpent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

459
Patents

96.05752 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 119.1
[M+Na]+ 119.04674 129.5
[M+NH4]+ 114.09134 123.5
[M+K]+ 135.02068 121.8
[M-H]- 95.050244 110.2
[M+Na-2H]- 117.03219 120.6
[M]+ 96.056971 117.1
[M]- 96.058069 117.1
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

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