CID 169502

Rhc 3281

Structural Information

Molecular Formula

C₁₃H₁₄ClN₃O₂S

SMILES

C1CN(CCN1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O

InChI

InChI=1S/C13H14ClN3O2S/c14-9-1-2-11-10(7-9)17(13(19)20-11)8-12(18)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2

InChIKey

RPRUIZPTDDIOHH-UHFFFAOYSA-N

Compound name

5-chloro-3-(2-oxo-2-piperazin-1-ylethyl)-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 6
Patents: 311.04953 Da
Monoisotopic Mass: 1.3
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]+	312.05681	166.5
[M+Na]+	334.03875	179.8
[M+NH4]+	329.08335	174.1
[M+K]+	350.01269	172.8
[M-H]-	310.04225	168.2
[M+Na-2H]-	332.02420	171.5
[M]+	311.04898	169.4
[M]-	311.05008	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe