CID 253901

Nsc77419

Structural Information

Molecular Formula
C11H16N2O5
SMILES
CCOC(=O)C(CC#N)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C11H16N2O5/c1-4-17-9(15)11(6-7-12,13-8(3)14)10(16)18-5-2/h4-6H2,1-3H3,(H,13,14)
InChIKey
LNPLEPMYTXWNFP-UHFFFAOYSA-N
Compound name
diethyl 2-acetamido-2-(cyanomethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10593 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11321 158.1
[M+Na]+ 279.09515 164.4
[M-H]- 255.09865 158.4
[M+NH4]+ 274.13975 172.8
[M+K]+ 295.06909 165.7
[M+H-H2O]+ 239.10319 146.0
[M+HCOO]- 301.10413 175.3
[M+CH3COO]- 315.11978 207.3
[M+Na-2H]- 277.08060 160.0
[M]+ 256.10538 157.2
[M]- 256.10648 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.