CID 3033943

Uredofos

Structural Information

Molecular Formula
C19H25N4O6PS2
SMILES
CCOP(=O)(NC(=S)NC1=CC=CC=C1NC(=O)NS(=O)(=O)C2=CC=C(C=C2)C)OCC
InChI
InChI=1S/C19H25N4O6PS2/c1-4-28-30(25,29-5-2)22-19(31)21-17-9-7-6-8-16(17)20-18(24)23-32(26,27)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3,(H2,20,23,24)(H2,21,22,25,31)
InChIKey
NDXFLHPUUKVXLQ-UHFFFAOYSA-N
Compound name
1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

53
Patents

500.0953 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.102576 205.9
[M+Na]+ 523.084518 206.6
[M-H]- 499.088024 209.1
[M+NH4]+ 518.129123 211.4
[M+K]+ 539.058458 202.4
[M+H-H2O]+ 483.092560 193.5
[M+HCOO]- 545.093501 223.8
[M+CH3COO]- 559.109151 242.9
[M+Na-2H]- 521.069966 208.5
[M]+ 500.09475142 209.1
[M]- 500.09584858 209.1
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