CID 74046

Diethyl bis(2-cyanoethyl)malonate

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC
InChI
InChI=1S/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3
InChIKey
KAESGTBHXNCAHO-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis(2-cyanoethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

62
Patents

266.12665 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 166.4
[M+Na]+ 289.115868 173.5
[M-H]- 265.119374 168.2
[M+NH4]+ 284.160473 177.4
[M+K]+ 305.089808 173.3
[M+H-H2O]+ 249.123910 151.7
[M+HCOO]- 311.124851 176.8
[M+CH3COO]- 325.140501 224.6
[M+Na-2H]- 287.101316 166.7
[M]+ 266.12610142 162.4
[M]- 266.12719858 162.4
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