CID 4306299

4,4-diethoxybut-2-yn-1-ol

Structural Information

Molecular Formula
C8H14O3
SMILES
CCOC(C#CCO)OCC
InChI
InChI=1S/C8H14O3/c1-3-10-8(11-4-2)6-5-7-9/h8-9H,3-4,7H2,1-2H3
InChIKey
NPLYRABEQXQFJX-UHFFFAOYSA-N
Compound name
4,4-diethoxybut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

158.0943 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 132.2
[M+Na]+ 181.08352 140.6
[M-H]- 157.08702 130.6
[M+NH4]+ 176.12812 150.5
[M+K]+ 197.05746 139.7
[M+H-H2O]+ 141.09156 121.7
[M+HCOO]- 203.09250 148.4
[M+CH3COO]- 217.10815 183.2
[M+Na-2H]- 179.06897 136.2
[M]+ 158.09375 129.8
[M]- 158.09485 129.8
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