CID 3059265

1-butyl-5-benzylbiuret

Structural Information

Molecular Formula
C13H19N3O2
SMILES
CCCCN(C(=O)N)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C13H19N3O2/c1-2-3-9-16(12(14)17)13(18)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,14,17)(H,15,18)
InChIKey
WJTIWVHLXCWILD-UHFFFAOYSA-N
Compound name
3-benzyl-1-butyl-1-carbamoylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.14772 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.15500 160.1
[M+Na]+ 272.13694 163.5
[M-H]- 248.14044 163.9
[M+NH4]+ 267.18154 176.4
[M+K]+ 288.11088 162.5
[M+H-H2O]+ 232.14498 152.1
[M+HCOO]- 294.14592 185.1
[M+CH3COO]- 308.16157 203.2
[M+Na-2H]- 270.12239 162.7
[M]+ 249.14717 159.3
[M]- 249.14827 159.3
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

No patent data available for this compound.