CID 480971

Chembl106392

Structural Information

Molecular Formula

C₂₁H₁₈N₂O₃S

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4

InChI

InChI=1S/C21H18N2O3S/c24-21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)27(25,26)23(21)16-18-11-5-2-6-12-18/h1-14H,15-16H2

InChIKey

KRQNTDZWUJMTOY-UHFFFAOYSA-N

Compound name

1,3-dibenzyl-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 378.10382 Da
Monoisotopic Mass: 3.5
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]+	379.11110	188.4
[M+Na]+	401.09304	197.8
[M-H]-	377.09654	196.1
[M+NH4]+	396.13764	200.4
[M+K]+	417.06698	190.8
[M+H-H2O]+	361.10108	177.6
[M+HCOO]-	423.10202	202.0
[M+CH3COO]-	437.11767	198.1
[M+Na-2H]-	399.07849	192.3
[M]+	378.10327	190.2
[M]-	378.10437	190.2

Literature stripe

literature stripe

Patent stripe

patents stripe