CID 4090785

13141-87-2

Structural Information

Molecular Formula
C14H13N3O3
SMILES
C1=CC=C(C=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O3/c18-14(15-10-11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(19)20/h1-9H,10H2,(H2,15,16,18)
InChIKey
GAKHJIGQGDIDSH-UHFFFAOYSA-N
Compound name
1-benzyl-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

271.0957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.102976 157.7
[M+Na]+ 294.084918 161.8
[M-H]- 270.088424 164.1
[M+NH4]+ 289.129523 171.8
[M+K]+ 310.058858 154.7
[M+H-H2O]+ 254.092960 153.8
[M+HCOO]- 316.093901 184.5
[M+CH3COO]- 330.109551 194.8
[M+Na-2H]- 292.070366 165.8
[M]+ 271.09515142 154.4
[M]- 271.09624858 154.4
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