CID 3070566

86628-25-3

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.084546	155.4
[M+Na]+	288.066488	160.7
[M-H]-	264.069994	158.2
[M+NH4]+	283.111093	170.6
[M+K]+	304.040428	162.0
[M+H-H2O]+	248.074530	149.7
[M+HCOO]-	310.075471	167.3
[M+CH3COO]-	324.091121	194.5
[M+Na-2H]-	286.051936	156.1
[M]+	265.07672142	153.7
[M]-	265.07781858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.