CID 11829368

Hex-1-en-5-yn-3-ol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

96.05752 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 119.0
[M+Na]+ 119.04674 128.4
[M-H]- 95.050244 117.8
[M+NH4]+ 114.09134 139.4
[M+K]+ 135.02068 126.4
[M+H-H2O]+ 79.054780 109.3
[M+HCOO]- 141.05572 135.5
[M+CH3COO]- 155.07137 174.6
[M+Na-2H]- 117.03219 123.9
[M]+ 96.056971 112.8
[M]- 96.058069 112.8
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