CID 477188

Chembl57926

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂S

SMILES

CCC#CC1(C2=C(C=CC(=C2)Cl)NS(=O)(=O)N1)C3CC3

InChI

InChI=1S/C14H15ClN2O2S/c1-2-3-8-14(10-4-5-10)12-9-11(15)6-7-13(12)16-20(18,19)17-14/h6-7,9-10,16-17H,2,4-5H2,1H3

InChIKey

XTBSYXPVDQUHLQ-UHFFFAOYSA-N

Compound name

4-but-1-ynyl-6-chloro-4-cyclopropyl-1,3-dihydro-2lambda6,1,3-benzothiadiazine 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 310.0543 Da
Monoisotopic Mass: 2.6
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]+	311.061576	166.4
[M+Na]+	333.043518	184.1
[M-H]-	309.047024	169.7
[M+NH4]+	328.088123	179.4
[M+K]+	349.017458	172.2
[M+H-H2O]+	293.051560	158.7
[M+HCOO]-	355.052501	170.0
[M+CH3COO]-	369.068151	176.4
[M+Na-2H]-	331.028966	170.7
[M]+	310.05375142	165.8
[M]-	310.05484858	165.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.