CID 3067565

2-(4'-oxo-3'-methylpiperidino)methyl-4,4-dimethyl-4h-1,3-benzothiazine hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₂N₂OS

SMILES

CC1CN(CCC1=O)CC2=NC(C3=CC=CC=C3S2)(C)C

InChI

InChI=1S/C17H22N2OS/c1-12-10-19(9-8-14(12)20)11-16-18-17(2,3)13-6-4-5-7-15(13)21-16/h4-7,12H,8-11H2,1-3H3

InChIKey

BLZLODNVYBZQAM-UHFFFAOYSA-N

Compound name

1-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-methylpiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.1453 Da
Monoisotopic Mass: 2.5
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]+	303.152576	170.0
[M+Na]+	325.134518	177.7
[M-H]-	301.138024	174.2
[M+NH4]+	320.179123	186.2
[M+K]+	341.108458	172.5
[M+H-H2O]+	285.142560	161.5
[M+HCOO]-	347.143501	180.2
[M+CH3COO]-	361.159151	180.0
[M+Na-2H]-	323.119966	171.4
[M]+	302.14475142	169.1
[M]-	302.14584858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.