CID 92362

8-hydroxybentazon

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄S

SMILES

CC(C)N1C(=O)C2=C(C(=CC=C2)O)NS1(=O)=O

InChI

InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)7-4-3-5-8(13)9(7)11-17(12,15)16/h3-6,11,13H,1-2H3

InChIKey

WJJLUCLOKVGHGK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1
Patents: 256.0518 Da
Monoisotopic Mass: 2.4
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]+	257.05908	150.6
[M+Na]+	279.04102	160.7
[M-H]-	255.04452	150.4
[M+NH4]+	274.08562	167.4
[M+K]+	295.01496	156.6
[M+H-H2O]+	239.04906	145.3
[M+HCOO]-	301.05000	161.3
[M+CH3COO]-	315.06565	188.1
[M+Na-2H]-	277.02647	153.9
[M]+	256.05125	151.7
[M]-	256.05235	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe