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]+ 262.082226 155.1
[M+Na]+ 284.064168 159.6
[M-H]- 260.067674 162.5
[M+NH4]+ 279.108773 170.0
[M+K]+ 300.038108 154.5
[M+H-H2O]+ 244.072210 151.7
[M+HCOO]- 306.073151 182.5
[M+CH3COO]- 320.088801 190.9
[M+Na-2H]- 282.049616 163.0
[M]+ 261.07440142 153.6
[M]- 261.07549858 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.