CID 40813

Pyrinuron

Structural Information

Molecular Formula
C13H12N4O3
SMILES
C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
InChIKey
CLKZWXHKFXZIMA-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

59
References

4106
Patents

272.09094 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.098216 156.5
[M+Na]+ 295.080158 160.9
[M-H]- 271.083664 161.8
[M+NH4]+ 290.124763 169.2
[M+K]+ 311.054098 153.8
[M+H-H2O]+ 255.088200 151.8
[M+HCOO]- 317.089141 182.4
[M+CH3COO]- 331.104791 194.5
[M+Na-2H]- 293.065606 165.7
[M]+ 272.09039142 153.2
[M]- 272.09148858 153.2
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

patents stripe