CID 239710

1-furfuryl-3-(4-nitrophenyl)urea

Structural Information

Molecular Formula
C12H11N3O4
SMILES
C1=COC(=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O4/c16-12(13-8-11-2-1-7-19-11)14-9-3-5-10(6-4-9)15(17)18/h1-7H,8H2,(H2,13,14,16)
InChIKey
NVNKQKPUEKQJRM-UHFFFAOYSA-N
Compound name
1-(furan-2-ylmethyl)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

261.07495 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 155.1
[M+Na]+ 284.06417 159.6
[M-H]- 260.06767 162.5
[M+NH4]+ 279.10877 170.0
[M+K]+ 300.03811 154.5
[M+H-H2O]+ 244.07221 151.7
[M+HCOO]- 306.07315 182.5
[M+CH3COO]- 320.08880 190.9
[M+Na-2H]- 282.04962 163.0
[M]+ 261.07440 153.6
[M]- 261.07550 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.