CID 86443

Oxasulfuron

Structural Information

Molecular Formula
C17H18N4O6S
SMILES
CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C
InChI
InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)
InChIKey
IOXAXYHXMLCCJJ-UHFFFAOYSA-N
Compound name
oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

21494
Patents

406.0947 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10198 191.1
[M+Na]+ 429.08392 193.6
[M-H]- 405.08742 197.7
[M+NH4]+ 424.12852 190.0
[M+K]+ 445.05786 195.7
[M+H-H2O]+ 389.09196 173.8
[M+HCOO]- 451.09290 203.6
[M+CH3COO]- 465.10855 224.7
[M+Na-2H]- 427.06937 193.1
[M]+ 406.09415 202.8
[M]- 406.09525 202.8
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