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

25
Patents

159.08954 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.09682 128.8
[M+Na]+ 182.07876 137.0
[M-H]- 158.08226 128.2
[M+NH4]+ 177.12336 147.2
[M+K]+ 198.05270 136.9
[M+H-H2O]+ 142.08680 117.5
[M+HCOO]- 204.08774 148.4
[M+CH3COO]- 218.10339 187.7
[M+Na-2H]- 180.06421 135.2
[M]+ 159.08899 127.8
[M]- 159.09009 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