CID 93731

3,3-dimethoxypropanenitrile

Structural Information

Molecular Formula
C5H9NO2
SMILES
COC(CC#N)OC
InChI
InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3
InChIKey
JYHSJQNYYLGMEI-UHFFFAOYSA-N
Compound name
3,3-dimethoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

467
Patents

115.06333 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 121.7
[M+Na]+ 138.05255 131.6
[M+NH4]+ 133.09715 126.2
[M+K]+ 154.02649 124.2
[M-H]- 114.05605 114.1
[M+Na-2H]- 136.03800 123.6
[M]+ 115.06278 119.9
[M]- 115.06388 119.9
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