CID 3074214

6,11-dihydro-6-methyl-11-propoxydibenzo(c,f)(1,2)thiazepine 5,5-dioxide

Structural Information

Molecular Formula

C₁₇H₁₉NO₃S

SMILES

CCCOC1C2=CC=CC=C2N(S(=O)(=O)C3=CC=CC=C13)C

InChI

InChI=1S/C17H19NO3S/c1-3-12-21-17-13-8-4-6-10-15(13)18(2)22(19,20)16-11-7-5-9-14(16)17/h4-11,17H,3,12H2,1-2H3

InChIKey

BRFRMUMPAUMSBU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.10855 Da
Monoisotopic Mass: 2.9
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]+	318.115826	170.4
[M+Na]+	340.097768	179.1
[M-H]-	316.101274	175.9
[M+NH4]+	335.142373	187.5
[M+K]+	356.071708	178.6
[M+H-H2O]+	300.105810	164.3
[M+HCOO]-	362.106751	184.6
[M+CH3COO]-	376.122401	181.4
[M+Na-2H]-	338.083216	175.0
[M]+	317.10800142	173.3
[M]-	317.10909858	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.