CID 611316

N-methylbentazon

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₃S

SMILES

CC(C)N1C(=O)C2=CC=CC=C2N(S1(=O)=O)C

InChI

InChI=1S/C11H14N2O3S/c1-8(2)13-11(14)9-6-4-5-7-10(9)12(3)17(13,15)16/h4-8H,1-3H3

InChIKey

XFTQFXBQDVWOCY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 17
Patents: 254.07251 Da
Monoisotopic Mass: 1.3
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]+	255.079786	150.4
[M+Na]+	277.061728	161.1
[M-H]-	253.065234	152.8
[M+NH4]+	272.106333	168.8
[M+K]+	293.035668	157.9
[M+H-H2O]+	237.069770	144.4
[M+HCOO]-	299.070711	163.5
[M+CH3COO]-	313.086361	193.6
[M+Na-2H]-	275.047176	153.8
[M]+	254.07196142	153.9
[M]-	254.07305858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe