CID 206255

Brn 0994106

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂S

SMILES

CC(C)C1=NCC2=CC=CC=C2S(=O)(=O)N1C

InChI

InChI=1S/C12H16N2O2S/c1-9(2)12-13-8-10-6-4-5-7-11(10)17(15,16)14(12)3/h4-7,9H,8H2,1-3H3

InChIKey

GYXWNPAZBXUZOH-UHFFFAOYSA-N

Compound name

2-methyl-3-propan-2-yl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.09325 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]+	253.100526	150.5
[M+Na]+	275.082468	158.8
[M-H]-	251.085974	154.1
[M+NH4]+	270.127073	167.7
[M+K]+	291.056408	159.9
[M+H-H2O]+	235.090510	143.9
[M+HCOO]-	297.091451	164.0
[M+CH3COO]-	311.107101	194.6
[M+Na-2H]-	273.067916	154.0
[M]+	252.09270142	151.0
[M]-	252.09379858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.