CID 11805227

4,4-diethoxy-3-hydroxybutanenitrile

Structural Information

Molecular Formula
C8H15NO3
SMILES
CCOC(C(CC#N)O)OCC
InChI
InChI=1S/C8H15NO3/c1-3-11-8(12-4-2)7(10)5-6-9/h7-8,10H,3-5H2,1-2H3
InChIKey
DKSXFLVRPHPQLX-UHFFFAOYSA-N
Compound name
4,4-diethoxy-3-hydroxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.1052 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.11248 135.9
[M+Na]+ 196.09442 143.3
[M-H]- 172.09792 135.3
[M+NH4]+ 191.13902 153.7
[M+K]+ 212.06836 143.8
[M+H-H2O]+ 156.10246 124.6
[M+HCOO]- 218.10340 153.4
[M+CH3COO]- 232.11905 191.9
[M+Na-2H]- 194.07987 139.3
[M]+ 173.10465 133.9
[M]- 173.10575 133.9
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

No patent data available for this compound.