CID 3074212

6,11-dihydro-11-methoxy-6-methyldibenzo(c,f)(1,2)thiazepine s,s-dioxide

Structural Information

Molecular Formula

C₁₅H₁₅NO₃S

SMILES

CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OC

InChI

InChI=1S/C15H15NO3S/c1-16-13-9-5-3-7-11(13)15(19-2)12-8-4-6-10-14(12)20(16,17)18/h3-10,15H,1-2H3

InChIKey

ZXYYOSNJPPVCGW-UHFFFAOYSA-N

Compound name

11-methoxy-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.07727 Da
Monoisotopic Mass: 2.1
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]+	290.084546	161.8
[M+Na]+	312.066488	171.4
[M-H]-	288.069994	167.7
[M+NH4]+	307.111093	180.0
[M+K]+	328.040428	171.3
[M+H-H2O]+	272.074530	156.2
[M+HCOO]-	334.075471	176.6
[M+CH3COO]-	348.091121	173.7
[M+Na-2H]-	310.051936	167.4
[M]+	289.07672142	164.1
[M]-	289.07781858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.