CID 91730

Metsulfuron

Structural Information

Molecular Formula
C13H13N5O6S
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)
InChIKey
UWHURBUBIHUHSU-UHFFFAOYSA-N
Compound name
2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

19712
Patents

367.05865 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06593 179.2
[M+Na]+ 390.04787 186.3
[M-H]- 366.05137 181.5
[M+NH4]+ 385.09247 186.2
[M+K]+ 406.02181 182.9
[M+H-H2O]+ 350.05591 170.1
[M+HCOO]- 412.05685 193.6
[M+CH3COO]- 426.07250 213.4
[M+Na-2H]- 388.03332 183.6
[M]+ 367.05810 182.9
[M]- 367.05920 182.9
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.