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 166.1
[M+Na]+ 326.08215 175.2
[M-H]- 302.08565 171.8
[M+NH4]+ 321.12675 183.7
[M+K]+ 342.05609 175.0
[M+H-H2O]+ 286.09019 160.3
[M+HCOO]- 348.09113 180.6
[M+CH3COO]- 362.10678 177.6
[M+Na-2H]- 324.06760 171.2
[M]+ 303.09238 168.7
[M]- 303.09348 168.7
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.