CID 3070566

Methyl 2,3,4,5-tetrahydro-7-methyl-5-oxo-1,4-benzothiazepine-2-acetate

Structural Information

Molecular Formula
C13H15NO3S
SMILES
CC1=CC2=C(C=C1)SC(CNC2=O)CC(=O)OC
InChI
InChI=1S/C13H15NO3S/c1-8-3-4-11-10(5-8)13(16)14-7-9(18-11)6-12(15)17-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)
InChIKey
WGWDMWMMPHPDBF-UHFFFAOYSA-N
Compound name
methyl 2-(7-methyl-5-oxo-3,4-dihydro-2H-1,4-benzothiazepin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.07727 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08455 155.4
[M+Na]+ 288.06649 160.7
[M-H]- 264.06999 158.2
[M+NH4]+ 283.11109 170.6
[M+K]+ 304.04043 162.0
[M+H-H2O]+ 248.07453 149.7
[M+HCOO]- 310.07547 167.3
[M+CH3COO]- 324.09112 194.5
[M+Na-2H]- 286.05194 156.1
[M]+ 265.07672 153.7
[M]- 265.07782 153.7
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.