CID 48367

1-benzylbiuret

Structural Information

Molecular Formula
C9H11N3O2
SMILES
C1=CC=C(C=C1)CNC(=O)NC(=O)N
InChI
InChI=1S/C9H11N3O2/c10-8(13)12-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,10,11,12,13,14)
InChIKey
VHZFQGVFPZEVFG-UHFFFAOYSA-N
Compound name
1-benzyl-3-carbamoylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

193.08513 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09241 141.1
[M+Na]+ 216.07435 146.1
[M-H]- 192.07785 144.2
[M+NH4]+ 211.11895 159.0
[M+K]+ 232.04829 144.6
[M+H-H2O]+ 176.08239 134.0
[M+HCOO]- 238.08333 167.0
[M+CH3COO]- 252.09898 187.8
[M+Na-2H]- 214.05980 146.6
[M]+ 193.08458 137.6
[M]- 193.08568 137.6
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