CID 3065175

Brn 4493227

Structural Information

Molecular Formula

C₁₃H₉ClN₂O₂S

SMILES

C1=CC=C(C=C1)N2C3=CC=CC=C3S(=O)(=O)N=C2Cl

InChI

InChI=1S/C13H9ClN2O2S/c14-13-15-19(17,18)12-9-5-4-8-11(12)16(13)10-6-2-1-3-7-10/h1-9H

InChIKey

CBFVLMZNHRXBBF-UHFFFAOYSA-N

Compound name

3-chloro-4-phenyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.00732 Da
Monoisotopic Mass: 3.2
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]+	293.014596	158.0
[M+Na]+	314.996538	170.5
[M-H]-	291.000044	163.8
[M+NH4]+	310.041143	175.4
[M+K]+	330.970478	164.2
[M+H-H2O]+	275.004580	150.6
[M+HCOO]-	337.005521	169.7
[M+CH3COO]-	351.021171	170.6
[M+Na-2H]-	312.981986	164.8
[M]+	292.00677142	162.4
[M]-	292.00786858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe