CID 2534975

851175-82-1

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂OS

SMILES

C1CCC2=C(C1)N3C(=O)C=C(N=C3S2)CCl

InChI

InChI=1S/C11H11ClN2OS/c12-6-7-5-10(15)14-8-3-1-2-4-9(8)16-11(14)13-7/h5H,1-4,6H2

InChIKey

LPIZOCZYLLJORX-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.02806 Da
Monoisotopic Mass: 1.6
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]+	255.035336	150.9
[M+Na]+	277.017278	163.5
[M-H]-	253.020784	154.4
[M+NH4]+	272.061883	171.4
[M+K]+	292.991218	157.7
[M+H-H2O]+	237.025320	145.2
[M+HCOO]-	299.026261	162.1
[M+CH3COO]-	313.041911	164.0
[M+Na-2H]-	275.002726	154.9
[M]+	254.02751142	155.9
[M]-	254.02860858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.