CID 169451322

O-desmethyl-chlorsulfuron

Structural Information

Molecular Formula

C₁₁H₁₀ClN₅O₄S

SMILES

CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C11H10ClN5O4S/c1-6-13-9(15-10(18)14-6)16-11(19)17-22(20,21)8-5-3-2-4-7(8)12/h2-5H,1H3,(H3,13,14,15,16,17,18,19)

InChIKey

FCCMQXNSYOONSJ-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)sulfonyl-3-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 343.0142 Da
Monoisotopic Mass: 1.1
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]+	344.021476	171.6
[M+Na]+	366.003418	181.2
[M-H]-	342.006924	174.3
[M+NH4]+	361.048023	181.0
[M+K]+	381.977358	174.8
[M+H-H2O]+	326.011460	163.8
[M+HCOO]-	388.012401	182.7
[M+CH3COO]-	402.028051	205.5
[M+Na-2H]-	363.988866	176.8
[M]+	343.01365142	174.5
[M]-	343.01474858	174.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.