CID 2060460

1,3-dimethyl 2-(2-cyanoethyl)propanedioate

Structural Information

Molecular Formula
C8H11NO4
SMILES
COC(=O)C(CCC#N)C(=O)OC
InChI
InChI=1S/C8H11NO4/c1-12-7(10)6(4-3-5-9)8(11)13-2/h6H,3-4H2,1-2H3
InChIKey
VZSJASMCBSMWLT-UHFFFAOYSA-N
Compound name
dimethyl 2-(2-cyanoethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

185.0688 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.07608 138.5
[M+Na]+ 208.05802 146.5
[M+NH4]+ 203.10262 140.8
[M+K]+ 224.03196 140.6
[M-H]- 184.06152 128.9
[M+Na-2H]- 206.04347 137.9
[M]+ 185.06825 135.6
[M]- 185.06935 135.6
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