CID 3059276

1-(acetic acid)-3-methyl-5-phenylbiuret hydrate

Structural Information

Molecular Formula
C11H13N3O4
SMILES
CN(C(=O)NCC(=O)O)C(=O)NC1=CC=CC=C1
InChI
InChI=1S/C11H13N3O4/c1-14(10(17)12-7-9(15)16)11(18)13-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,17)(H,13,18)(H,15,16)
InChIKey
GWDFIFFTDCVWPL-UHFFFAOYSA-N
Compound name
2-[[methyl(phenylcarbamoyl)carbamoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.0906 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 155.3
[M+Na]+ 274.07982 159.0
[M-H]- 250.08332 158.7
[M+NH4]+ 269.12442 170.8
[M+K]+ 290.05376 159.2
[M+H-H2O]+ 234.08786 147.6
[M+HCOO]- 296.08880 179.8
[M+CH3COO]- 310.10445 199.3
[M+Na-2H]- 272.06527 158.5
[M]+ 251.09005 154.3
[M]- 251.09115 154.3
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

patents stripe