CID 91779

Rimsulfuron

Structural Information

Molecular Formula
C14H17N5O7S2
SMILES
CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
InChI
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)
InChIKey
MEFOUWRMVYJCQC-UHFFFAOYSA-N
Compound name
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

34
References

29081
Patents

431.05695 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.06423 194.8
[M+Na]+ 454.04617 201.5
[M-H]- 430.04967 197.4
[M+NH4]+ 449.09077 199.8
[M+K]+ 470.02011 196.8
[M+H-H2O]+ 414.05421 185.7
[M+HCOO]- 476.05515 204.5
[M+CH3COO]- 490.07080 223.5
[M+Na-2H]- 452.03162 200.6
[M]+ 431.05640 201.3
[M]- 431.05750 201.3
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