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]+ 248.10297 158.9
[M+Na]+ 270.08491 166.1
[M-H]- 246.08841 161.6
[M+NH4]+ 265.12951 173.5
[M+K]+ 286.05885 164.2
[M+H-H2O]+ 230.09295 145.1
[M+HCOO]- 292.09389 179.5
[M+CH3COO]- 306.10954 207.6
[M+Na-2H]- 268.07036 162.1
[M]+ 247.09514 154.5
[M]- 247.09624 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.