CID 165942368

2-(piperazin-1-yl)-1,3-benzothiazole-6-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂S

SMILES

C1CN(CCN1)C2=NC3=C(S2)C=C(C=C3)C(=O)O

InChI

InChI=1S/C12H13N3O2S/c16-11(17)8-1-2-9-10(7-8)18-12(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2,(H,16,17)

InChIKey

BYWIMEGSXJOLSE-UHFFFAOYSA-N

Compound name

2-piperazin-1-yl-1,3-benzothiazole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.07285 Da
Monoisotopic Mass: -0.6
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]+	264.080126	156.1
[M+Na]+	286.062068	164.4
[M-H]-	262.065574	157.3
[M+NH4]+	281.106673	170.7
[M+K]+	302.036008	159.0
[M+H-H2O]+	246.070110	148.8
[M+HCOO]-	308.071051	166.8
[M+CH3COO]-	322.086701	166.4
[M+Na-2H]-	284.047516	157.5
[M]+	263.07230142	154.1
[M]-	263.07339858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.