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]+ 257.113206 158.1
[M+Na]+ 279.095148 164.4
[M-H]- 255.098654 158.4
[M+NH4]+ 274.139753 172.8
[M+K]+ 295.069088 165.7
[M+H-H2O]+ 239.103190 146.0
[M+HCOO]- 301.104131 175.3
[M+CH3COO]- 315.119781 207.3
[M+Na-2H]- 277.080596 160.0
[M]+ 256.10538142 157.2
[M]- 256.10647858 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.