CID 87616

4,4-diethoxybutanenitrile

Structural Information

Molecular Formula
C8H15NO2
SMILES
CCOC(CCC#N)OCC
InChI
InChI=1S/C8H15NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-6H2,1-2H3
InChIKey
DRZCPHGVEATLFR-UHFFFAOYSA-N
Compound name
4,4-diethoxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

157.11028 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.11756 131.0
[M+Na]+ 180.09950 139.2
[M-H]- 156.10300 131.7
[M+NH4]+ 175.14410 150.2
[M+K]+ 196.07344 139.5
[M+H-H2O]+ 140.10754 119.6
[M+HCOO]- 202.10848 150.6
[M+CH3COO]- 216.12413 191.8
[M+Na-2H]- 178.08495 136.2
[M]+ 157.10973 130.2
[M]- 157.11083 130.2
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

No patent data available for this compound.