CID 493631

Chembl15753

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₆S

SMILES

CC(=O)OCCOCN1C2=CC=CC=C2C(=O)N(S1(=O)=O)CC3=CC=CC=C3

InChI

InChI=1S/C19H20N2O6S/c1-15(22)27-12-11-26-14-21-18-10-6-5-9-17(18)19(23)20(28(21,24)25)13-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3

InChIKey

MORBWLXNWFQPDY-UHFFFAOYSA-N

Compound name

2-[(3-benzyl-2,2,4-trioxo-2lambda6,1,3-benzothiadiazin-1-yl)methoxy]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 404.10422 Da
Monoisotopic Mass: 1.8
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]+	405.111496	190.0
[M+Na]+	427.093438	197.9
[M-H]-	403.096944	194.5
[M+NH4]+	422.138043	201.1
[M+K]+	443.067378	194.0
[M+H-H2O]+	387.101480	180.7
[M+HCOO]-	449.102421	202.7
[M+CH3COO]-	463.118071	218.5
[M+Na-2H]-	425.078886	192.7
[M]+	404.10367142	196.9
[M]-	404.10476858	196.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.