CID 90451

3-(2-hydroxyethoxy)propanenitrile

Structural Information

Molecular Formula
C5H9NO2
SMILES
C(COCCO)C#N
InChI
InChI=1S/C5H9NO2/c6-2-1-4-8-5-3-7/h7H,1,3-5H2
InChIKey
QNCFKOUSIIQMMI-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

108
Patents

115.06333 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.070606 119.1
[M+Na]+ 138.052548 128.2
[M-H]- 114.056054 118.9
[M+NH4]+ 133.097153 139.1
[M+K]+ 154.026488 128.1
[M+H-H2O]+ 98.060590 108.5
[M+HCOO]- 160.061531 139.0
[M+CH3COO]- 174.077181 180.4
[M+Na-2H]- 136.037996 126.4
[M]+ 115.06278142 116.1
[M]- 115.06387858 116.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe