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

2331
Patents

124.06366 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 134.0
[M+Na]+ 147.05288 143.2
[M-H]- 123.05638 136.4
[M+NH4]+ 142.09748 148.9
[M+K]+ 163.02682 142.6
[M+H-H2O]+ 107.06092 120.1
[M+HCOO]- 169.06186 147.6
[M+CH3COO]- 183.07751 208.1
[M+Na-2H]- 145.03833 138.5
[M]+ 124.06311 128.1
[M]- 124.06421 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