CID 2328

Bentazone

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃S

SMILES

CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O

InChI

InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

InChIKey

ZOMSMJKLGFBRBS-UHFFFAOYSA-N

Compound name

2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 225
References: 40294
Patents: 240.05687 Da
Monoisotopic Mass: 2.8
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]+	241.064146	147.5
[M+Na]+	263.046088	157.4
[M-H]-	239.049594	148.4
[M+NH4]+	258.090693	165.5
[M+K]+	279.020028	153.5
[M+H-H2O]+	223.054130	141.7
[M+HCOO]-	285.055071	159.5
[M+CH3COO]-	299.070721	186.9
[M+Na-2H]-	261.031536	151.5
[M]+	240.05632142	148.4
[M]-	240.05741858	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe