CID 3074213

155444-02-3

Structural Information

Molecular Formula
C16H17NO3S
SMILES
CCOC1C2=CC=CC=C2N(S(=O)(=O)C3=CC=CC=C13)C
InChI
InChI=1S/C16H17NO3S/c1-3-20-16-12-8-4-6-10-14(12)17(2)21(18,19)15-11-7-5-9-13(15)16/h4-11,16H,3H2,1-2H3
InChIKey
ZXDHGQTYNWRWJY-UHFFFAOYSA-N
Compound name
11-ethoxy-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

303.09293 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10021 164.3
[M+Na]+ 326.08215 176.9
[M+NH4]+ 321.12675 173.5
[M+K]+ 342.05609 167.4
[M-H]- 302.08565 166.7
[M+Na-2H]- 324.06760 171.1
[M]+ 303.09238 167.5
[M]- 303.09348 167.5
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.