CID 52998

Sulfometuron

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₅S

SMILES

CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)C

InChI

InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)

InChIKey

FZMKKCQHDROFNI-UHFFFAOYSA-N

Compound name

2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 23
References: 15415
Patents: 350.06848 Da
Monoisotopic Mass: 1.5
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]+	351.07576	176.2
[M+Na]+	373.05770	185.6
[M+NH4]+	368.10230	179.5
[M+K]+	389.03164	181.5
[M-H]-	349.06120	176.3
[M+Na-2H]-	371.04315	181.2
[M]+	350.06793	177.5
[M]-	350.06903	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe