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

19863
Patents

367.05865 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.065926 179.2
[M+Na]+ 390.047868 186.3
[M-H]- 366.051374 181.5
[M+NH4]+ 385.092473 186.2
[M+K]+ 406.021808 182.9
[M+H-H2O]+ 350.055910 170.1
[M+HCOO]- 412.056851 193.6
[M+CH3COO]- 426.072501 213.4
[M+Na-2H]- 388.033316 183.6
[M]+ 367.05810142 182.9
[M]- 367.05919858 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

literature stripe

Patent stripe

patents stripe