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

2173
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 115.4
[M+Na]+ 122.05763 124.9
[M-H]- 98.061134 116.5
[M+NH4]+ 117.10223 136.7
[M+K]+ 138.03157 125.1
[M+H-H2O]+ 82.065670 104.7
[M+HCOO]- 144.06661 136.4
[M+CH3COO]- 158.08226 181.2
[M+Na-2H]- 120.04308 123.2
[M]+ 99.067861 112.8
[M]- 99.068959 112.8
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