CID 4868376

2-chloro-1-(2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)ethan-1-one

Structural Information

Molecular Formula

C₁₂H₁₄ClNOS

SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)CCl

InChI

InChI=1S/C12H14ClNOS/c1-9-6-7-14(12(15)8-13)10-4-2-3-5-11(10)16-9/h2-5,9H,6-8H2,1H3

InChIKey

MFYHLMUCVPLQCC-UHFFFAOYSA-N

Compound name

2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 255.04846 Da
Monoisotopic Mass: 3.0
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]+	256.055736	150.4
[M+Na]+	278.037678	157.2
[M-H]-	254.041184	154.2
[M+NH4]+	273.082283	167.6
[M+K]+	294.011618	157.1
[M+H-H2O]+	238.045720	144.9
[M+HCOO]-	300.046661	159.3
[M+CH3COO]-	314.062311	161.5
[M+Na-2H]-	276.023126	152.1
[M]+	255.04791142	149.4
[M]-	255.04900858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe