CID 4625036

Ethyl 2-(2-cyanophenylureido)acetate

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CCOC(=O)CNC(=O)NC1=CC=CC=C1C#N
InChI
InChI=1S/C12H13N3O3/c1-2-18-11(16)8-14-12(17)15-10-6-4-3-5-9(10)7-13/h3-6H,2,8H2,1H3,(H2,14,15,17)
InChIKey
NDJAKNZTCHNTTL-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-cyanophenyl)carbamoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.102966 158.9
[M+Na]+ 270.084908 166.1
[M-H]- 246.088414 161.6
[M+NH4]+ 265.129513 173.5
[M+K]+ 286.058848 164.2
[M+H-H2O]+ 230.092950 145.1
[M+HCOO]- 292.093891 179.5
[M+CH3COO]- 306.109541 207.6
[M+Na-2H]- 268.070356 162.1
[M]+ 247.09514142 154.5
[M]- 247.09623858 154.5
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.