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
5
Annotation Hits

100
References

35270
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

literature stripe

Patent stripe

patents stripe