CID 146679051

N-demethyl ethametsulfuronmethyl

Structural Information

Molecular Formula
C14H16N6O6S
SMILES
CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)N
InChI
InChI=1S/C14H16N6O6S/c1-3-26-14-17-11(15)16-12(19-14)18-13(22)20-27(23,24)9-7-5-4-6-8(9)10(21)25-2/h4-7H,3H2,1-2H3,(H4,15,16,17,18,19,20,22)
InChIKey
RZYMBXHLIFSXMV-UHFFFAOYSA-N
Compound name
methyl 2-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0852 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.092476 186.6
[M+Na]+ 419.074418 192.8
[M-H]- 395.077924 189.5
[M+NH4]+ 414.119023 192.5
[M+K]+ 435.048358 189.7
[M+H-H2O]+ 379.082460 176.6
[M+HCOO]- 441.083401 202.4
[M+CH3COO]- 455.099051 222.8
[M+Na-2H]- 417.059866 190.9
[M]+ 396.08465142 190.6
[M]- 396.08574858 190.6
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.