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]+ 250.154996 160.1
[M+Na]+ 272.136938 163.5
[M-H]- 248.140444 163.9
[M+NH4]+ 267.181543 176.4
[M+K]+ 288.110878 162.5
[M+H-H2O]+ 232.144980 152.1
[M+HCOO]- 294.145921 185.1
[M+CH3COO]- 308.161571 203.2
[M+Na-2H]- 270.122386 162.7
[M]+ 249.14717142 159.3
[M]- 249.14826858 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.