CID 86304

Ethametsulfuron

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11344
Patents

396.0852 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09248 185.8
[M+Na]+ 419.07442 191.4
[M-H]- 395.07792 187.8
[M+NH4]+ 414.11902 191.1
[M+K]+ 435.04836 187.8
[M+H-H2O]+ 379.08246 176.0
[M+HCOO]- 441.08340 200.7
[M+CH3COO]- 455.09905 221.9
[M+Na-2H]- 417.05987 190.7
[M]+ 396.08465 189.0
[M]- 396.08575 189.0
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