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-ethylsulfonyl-2-pyridinyl)sulfonyl]urea

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 34
References: 30407
Patents: 431.05695 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	432.064226	194.8
[M+Na]+	454.046168	201.5
[M-H]-	430.049674	197.4
[M+NH4]+	449.090773	199.8
[M+K]+	470.020108	196.8
[M+H-H2O]+	414.054210	185.7
[M+HCOO]-	476.055151	204.5
[M+CH3COO]-	490.070801	223.5
[M+Na-2H]-	452.031616	200.6
[M]+	431.05640142	201.3
[M]-	431.05749858	201.3

Literature stripe

literature stripe

Patent stripe

patents stripe