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
2
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]+ 158.117556 131.0
[M+Na]+ 180.099498 139.2
[M-H]- 156.103004 131.7
[M+NH4]+ 175.144103 150.2
[M+K]+ 196.073438 139.5
[M+H-H2O]+ 140.107540 119.6
[M+HCOO]- 202.108481 150.6
[M+CH3COO]- 216.124131 191.8
[M+Na-2H]- 178.084946 136.2
[M]+ 157.10973142 130.2
[M]- 157.11082858 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

literature stripe

Patent stripe

patents stripe