CID 2545746

852033-48-8

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

C1CCC(C1)(CC2=NC3=CC=CC=C3S2)C(=O)O

InChI

InChI=1S/C14H15NO2S/c16-13(17)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6H,3-4,7-9H2,(H,16,17)

InChIKey

MXXBBESUIKQPCY-UHFFFAOYSA-N

Compound name

1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 261.08234 Da
Monoisotopic Mass: 3.6
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]+	262.089616	159.4
[M+Na]+	284.071558	168.4
[M-H]-	260.075064	165.2
[M+NH4]+	279.116163	181.3
[M+K]+	300.045498	164.4
[M+H-H2O]+	244.079600	154.1
[M+HCOO]-	306.080541	175.9
[M+CH3COO]-	320.096191	171.9
[M+Na-2H]-	282.057006	160.5
[M]+	261.08179142	161.4
[M]-	261.08288858	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.