CID 15452

1656-48-0

Structural Information

Molecular Formula
C6H8N2O
SMILES
C(COCCC#N)C#N
InChI
InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
InChIKey
BCGCCTGNWPKXJL-UHFFFAOYSA-N
Compound name
3-(2-cyanoethoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

4629
Patents

124.06366 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.070936 134.0
[M+Na]+ 147.052878 143.2
[M-H]- 123.056384 136.4
[M+NH4]+ 142.097483 148.9
[M+K]+ 163.026818 142.6
[M+H-H2O]+ 107.060920 120.1
[M+HCOO]- 169.061861 147.6
[M+CH3COO]- 183.077511 208.1
[M+Na-2H]- 145.038326 138.5
[M]+ 124.06311142 128.1
[M]- 124.06420858 128.1
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