CID 107828

Bensulfuron

Structural Information

Molecular Formula
C15H16N4O7S
SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)O)OC
InChI
InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
InChIKey
PPWBRCCBKOWDNB-UHFFFAOYSA-N
Compound name
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

16090
Patents

396.07397 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08125 185.6
[M+Na]+ 419.06319 191.4
[M-H]- 395.06669 188.7
[M+NH4]+ 414.10779 192.5
[M+K]+ 435.03713 188.7
[M+H-H2O]+ 379.07123 176.3
[M+HCOO]- 441.07217 200.7
[M+CH3COO]- 455.08782 218.7
[M+Na-2H]- 417.04864 189.3
[M]+ 396.07342 190.9
[M]- 396.07452 190.9
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