CID 36417

Nta-272

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O₂S

SMILES

CN1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O

InChI

InChI=1S/C14H16ClN3O2S/c1-16-4-6-17(7-5-16)13(19)9-18-11-8-10(15)2-3-12(11)21-14(18)20/h2-3,8H,4-7,9H2,1H3

InChIKey

YODVPSXHHYUKSG-UHFFFAOYSA-N

Compound name

5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 325.0652 Da
Monoisotopic Mass: 1.7
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]+	326.07248	171.3
[M+Na]+	348.05442	185.3
[M+NH4]+	343.09902	179.1
[M+K]+	364.02836	177.9
[M-H]-	324.05792	173.6
[M+Na-2H]-	346.03987	176.3
[M]+	325.06465	174.6
[M]-	325.06575	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe