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
1
Annotation Hits

0
References

112
Patents

115.06333 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 119.1
[M+Na]+ 138.05255 128.2
[M-H]- 114.05605 118.9
[M+NH4]+ 133.09715 139.1
[M+K]+ 154.02649 128.1
[M+H-H2O]+ 98.060590 108.5
[M+HCOO]- 160.06153 139.0
[M+CH3COO]- 174.07718 180.4
[M+Na-2H]- 136.03800 126.4
[M]+ 115.06278 116.1
[M]- 115.06388 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