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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11583 170.4
[M+Na]+ 340.09777 179.1
[M-H]- 316.10127 175.9
[M+NH4]+ 335.14237 187.5
[M+K]+ 356.07171 178.6
[M+H-H2O]+ 300.10581 164.3
[M+HCOO]- 362.10675 184.6
[M+CH3COO]- 376.12240 181.4
[M+Na-2H]- 338.08322 175.0
[M]+ 317.10800 173.3
[M]- 317.10910 173.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.