CID 22107

Thiazesim

Structural Information

Molecular Formula

C₁₉H₂₂N₂OS

SMILES

CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3

InChI

InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3

InChIKey

QJJXOEFWXSQISU-UHFFFAOYSA-N

Compound name

5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1810
Patents: 326.1453 Da
Monoisotopic Mass: 3.1
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]+	327.152576	177.1
[M+Na]+	349.134518	181.7
[M-H]-	325.138024	184.8
[M+NH4]+	344.179123	190.7
[M+K]+	365.108458	181.9
[M+H-H2O]+	309.142560	169.2
[M+HCOO]-	371.143501	191.7
[M+CH3COO]-	385.159151	186.7
[M+Na-2H]-	347.119966	178.2
[M]+	326.14475142	175.7
[M]-	326.14584858	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe