CID 3059257

1-ethyl-3-methyl-5-(3,4-dimethylphenyl)biuret hemihydrate

Structural Information

Molecular Formula
C13H19N3O2
SMILES
CCCNC(=O)N(C1=CC(=C(C=C1)C)C)C(=O)N
InChI
InChI=1S/C13H19N3O2/c1-4-7-15-13(18)16(12(14)17)11-6-5-9(2)10(3)8-11/h5-6,8H,4,7H2,1-3H3,(H2,14,17)(H,15,18)
InChIKey
PUJXZWGHIYLVCR-UHFFFAOYSA-N
Compound name
1-carbamoyl-1-(3,4-dimethylphenyl)-3-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.14772 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.15500 160.0
[M+Na]+ 272.13694 165.3
[M-H]- 248.14044 164.7
[M+NH4]+ 267.18154 177.0
[M+K]+ 288.11088 164.5
[M+H-H2O]+ 232.14498 152.6
[M+HCOO]- 294.14592 185.0
[M+CH3COO]- 308.16157 205.7
[M+Na-2H]- 270.12239 161.1
[M]+ 249.14717 160.0
[M]- 249.14827 160.0
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.