CID 13721252

2,3-dimethoxypropanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 118.9
[M+Na]+ 138.05255 128.2
[M-H]- 114.05605 120.1
[M+NH4]+ 133.09715 139.6
[M+K]+ 154.02649 129.2
[M+H-H2O]+ 98.060590 108.1
[M+HCOO]- 160.06153 139.3
[M+CH3COO]- 174.07718 183.6
[M+Na-2H]- 136.03800 125.5
[M]+ 115.06278 117.0
[M]- 115.06388 117.0
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