CID 87826

18850-35-6

Structural Information

Molecular Formula

C₁₀H₁₀ClNOS

SMILES

C1CC(=O)NC2=C(C=CC(=C2)Cl)SC1

InChI

InChI=1S/C10H10ClNOS/c11-7-3-4-9-8(6-7)12-10(13)2-1-5-14-9/h3-4,6H,1-2,5H2,(H,12,13)

InChIKey

WTVBWSODDCUAAV-UHFFFAOYSA-N

Compound name

8-chloro-2,3,4,6-tetrahydro-1,6-benzothiazocin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 227.01717 Da
Monoisotopic Mass: 2.3
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]+	228.024446	151.0
[M+Na]+	250.006388	156.7
[M-H]-	226.009894	152.1
[M+NH4]+	245.050993	159.6
[M+K]+	265.980328	155.2
[M+H-H2O]+	210.014430	147.8
[M+HCOO]-	272.015371	155.1
[M+CH3COO]-	286.031021	155.8
[M+Na-2H]-	247.991836	150.7
[M]+	227.01662142	150.7
[M]-	227.01771858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe