CID 16501

3-ethoxypropanenitrile

Structural Information

Molecular Formula
C5H9NO
SMILES
CCOCCC#N
InChI
InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3
InChIKey
DCWQZPJHHVLHSV-UHFFFAOYSA-N
Compound name
3-ethoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1419
Patents

99.06841 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.07569 119.0
[M+Na]+ 122.05763 129.6
[M+NH4]+ 117.10223 124.1
[M+K]+ 138.03157 120.9
[M-H]- 98.061134 112.0
[M+Na-2H]- 120.04308 121.6
[M]+ 99.067861 117.5
[M]- 99.068959 117.5
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