CID 74851

3,3-diethoxypropanenitrile

Structural Information

Molecular Formula
C7H13NO2
SMILES
CCOC(CC#N)OCC
InChI
InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3
InChIKey
WBOXEOCWOCJQNK-UHFFFAOYSA-N
Compound name
3,3-diethoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

471
Patents

143.09464 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.10192 129.7
[M+Na]+ 166.08386 139.3
[M+NH4]+ 161.12846 133.9
[M+K]+ 182.05780 131.4
[M-H]- 142.08736 122.0
[M+Na-2H]- 164.06931 131.1
[M]+ 143.09409 127.9
[M]- 143.09519 127.9
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