CID 4132234

37162-65-5

Structural Information

Molecular Formula

C₈H₇ClN₂O₂S

SMILES

C1=CC=C2C(=C1)NC(=NS2(=O)=O)CCl

InChI

InChI=1S/C8H7ClN2O2S/c9-5-8-10-6-3-1-2-4-7(6)14(12,13)11-8/h1-4H,5H2,(H,10,11)

InChIKey

HDQKKKAMYKMSCL-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 229.99167 Da
Monoisotopic Mass: 0.9
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]+	230.99895	139.9
[M+Na]+	252.98089	151.8
[M-H]-	228.98439	141.2
[M+NH4]+	248.02549	159.3
[M+K]+	268.95483	146.1
[M+H-H2O]+	212.98893	134.9
[M+HCOO]-	274.98987	150.3
[M+CH3COO]-	289.00552	152.7
[M+Na-2H]-	250.96634	147.1
[M]+	229.99112	142.8
[M]-	229.99222	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe