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]+ 250.154996 160.0
[M+Na]+ 272.136938 165.3
[M-H]- 248.140444 164.7
[M+NH4]+ 267.181543 177.0
[M+K]+ 288.110878 164.5
[M+H-H2O]+ 232.144980 152.6
[M+HCOO]- 294.145921 185.0
[M+CH3COO]- 308.161571 205.7
[M+Na-2H]- 270.122386 161.1
[M]+ 249.14717142 160.0
[M]- 249.14826858 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.