CID 177546080

O-methylcarboxy-chlorsulfuron

Structural Information

Molecular Formula

C₁₄H₁₄ClN₅O₆S

SMILES

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

InChI

InChI=1S/C14H14ClN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-8(11(21)25-2)5-4-6-9(10)15/h4-6H,1-3H3,(H2,16,17,18,19,20,22)

InChIKey

FMZDEBLFQPQXKF-UHFFFAOYSA-N

Compound name

methyl 3-chloro-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 415.03534 Da
Monoisotopic Mass: 2.2
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]+	416.042616	187.8
[M+Na]+	438.024558	196.3
[M-H]-	414.028064	191.9
[M+NH4]+	433.069163	194.9
[M+K]+	453.998498	192.4
[M+H-H2O]+	398.032600	179.3
[M+HCOO]-	460.033541	198.9
[M+CH3COO]-	474.049191	222.6
[M+Na-2H]-	436.010006	191.3
[M]+	415.03479142	196.1
[M]-	415.03588858	196.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.