CID 3043803

Jdl 169

Structural Information

Molecular Formula

C₁₃H₁₀ClN₃O₂S

SMILES

CC1=NS(=O)(=O)C2=C(N1C3=CC=C(C=C3)Cl)C=CN=C2

InChI

InChI=1S/C13H10ClN3O2S/c1-9-16-20(18,19)13-8-15-7-6-12(13)17(9)11-4-2-10(14)3-5-11/h2-8H,1H3

InChIKey

PTBIJGYLLOEXDP-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-3-methylpyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 307.01822 Da
Monoisotopic Mass: 1.7
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]+	308.025496	162.2
[M+Na]+	330.007438	175.5
[M-H]-	306.010944	166.8
[M+NH4]+	325.052043	177.8
[M+K]+	345.981378	169.0
[M+H-H2O]+	290.015480	154.2
[M+HCOO]-	352.016421	172.5
[M+CH3COO]-	366.032071	174.3
[M+Na-2H]-	327.992886	168.2
[M]+	307.01767142	167.3
[M]-	307.01876858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.