CID 11051761

4,4-diethoxybut-1-yne

Structural Information

Molecular Formula
C8H14O2
SMILES
CCOC(CC#C)OCC
InChI
InChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h1,8H,5-7H2,2-3H3
InChIKey
YIUIBFPHUMLIBP-UHFFFAOYSA-N
Compound name
4,4-diethoxybut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

142.09938 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 127.7
[M+Na]+ 165.08860 136.4
[M-H]- 141.09210 127.4
[M+NH4]+ 160.13320 147.2
[M+K]+ 181.06254 135.8
[M+H-H2O]+ 125.09664 117.1
[M+HCOO]- 187.09758 145.1
[M+CH3COO]- 201.11323 185.1
[M+Na-2H]- 163.07405 132.4
[M]+ 142.09883 125.9
[M]- 142.09993 125.9
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