CID 11666030

Diethyl (1-cyano-3-methylbutyl)malonate

Structural Information

Molecular Formula
C13H21NO4
SMILES
CCOC(=O)C(C(CC(C)C)C#N)C(=O)OCC
InChI
InChI=1S/C13H21NO4/c1-5-17-12(15)11(13(16)18-6-2)10(8-14)7-9(3)4/h9-11H,5-7H2,1-4H3
InChIKey
PZGIWBPMOSUKEV-UHFFFAOYSA-N
Compound name
diethyl 2-(1-cyano-3-methylbutyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

255.14706 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 159.1
[M+Na]+ 278.13628 165.0
[M-H]- 254.13978 159.2
[M+NH4]+ 273.18088 174.3
[M+K]+ 294.11022 165.8
[M+H-H2O]+ 238.14432 147.0
[M+HCOO]- 300.14526 174.3
[M+CH3COO]- 314.16091 209.0
[M+Na-2H]- 276.12173 157.1
[M]+ 255.14651 158.6
[M]- 255.14761 158.6
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