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

5
Patents

185.0688 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.076076 137.3
[M+Na]+ 208.058018 145.4
[M-H]- 184.061524 138.1
[M+NH4]+ 203.102623 155.1
[M+K]+ 224.031958 146.4
[M+H-H2O]+ 168.066060 125.7
[M+HCOO]- 230.067001 155.7
[M+CH3COO]- 244.082651 194.0
[M+Na-2H]- 206.043466 139.9
[M]+ 185.06825142 136.3
[M]- 185.06934858 136.3
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