CID 512455

10-methoxy-2-methyl-3,4-dihydro-2h-benzo[i][1,4]benzothiazepin-5-one

Structural Information

Molecular Formula
C15H15NO2S
SMILES
CC1CNC(=O)C2=C(S1)C3=C(C=CC(=C3)OC)C=C2
InChI
InChI=1S/C15H15NO2S/c1-9-8-16-15(17)12-6-4-10-3-5-11(18-2)7-13(10)14(12)19-9/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKey
YWGXQFULJCLULE-UHFFFAOYSA-N
Compound name
10-methoxy-2-methyl-3,4-dihydro-2H-benzo[i][1,4]benzothiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.08234 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08962 159.0
[M+Na]+ 296.07156 166.2
[M-H]- 272.07506 162.9
[M+NH4]+ 291.11616 175.2
[M+K]+ 312.04550 165.6
[M+H-H2O]+ 256.07960 153.7
[M+HCOO]- 318.08054 170.8
[M+CH3COO]- 332.09619 169.6
[M+Na-2H]- 294.05701 162.1
[M]+ 273.08179 157.3
[M]- 273.08289 157.3
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.