CID 54960

Bensulfuron-methyl

Structural Information

Molecular Formula
C16H18N4O7S
SMILES
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
InChI
InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
InChIKey
XMQFTWRPUQYINF-UHFFFAOYSA-N
Compound name
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

100
References

34726
Patents

410.08963 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09691 190.4
[M+Na]+ 433.07885 196.2
[M-H]- 409.08235 194.7
[M+NH4]+ 428.12345 197.4
[M+K]+ 449.05279 194.1
[M+H-H2O]+ 393.08689 180.6
[M+HCOO]- 455.08783 206.6
[M+CH3COO]- 469.10348 223.1
[M+Na-2H]- 431.06430 194.0
[M]+ 410.08908 197.7
[M]- 410.09018 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.