CID 82405

3-[2-(2-hydroxyethoxy)ethoxy]propanenitrile

Structural Information

Molecular Formula
C7H13NO3
SMILES
C(COCCOCCO)C#N
InChI
InChI=1S/C7H13NO3/c8-2-1-4-10-6-7-11-5-3-9/h9H,1,3-7H2
InChIKey
SMPHEDZQJBZERC-UHFFFAOYSA-N
Compound name
3-[2-(2-hydroxyethoxy)ethoxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

159.08954 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.096816 128.8
[M+Na]+ 182.078758 137.0
[M-H]- 158.082264 128.2
[M+NH4]+ 177.123363 147.2
[M+K]+ 198.052698 136.9
[M+H-H2O]+ 142.086800 117.5
[M+HCOO]- 204.087741 148.4
[M+CH3COO]- 218.103391 187.7
[M+Na-2H]- 180.064206 135.2
[M]+ 159.08899142 127.8
[M]- 159.09008858 127.8
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