CID 427082

Nsc206571

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

C1CN(CC2=C1C3=CC=CC=C3S2)C(=O)O

InChI

InChI=1S/C12H11NO2S/c14-12(15)13-6-5-9-8-3-1-2-4-10(8)16-11(9)7-13/h1-4H,5-7H2,(H,14,15)

InChIKey

WHVHPGCNJQEWJH-UHFFFAOYSA-N

Compound name

3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 233.05106 Da
Monoisotopic Mass: 2.4
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]+	234.058336	147.5
[M+Na]+	256.040278	157.3
[M-H]-	232.043784	150.9
[M+NH4]+	251.084883	168.3
[M+K]+	272.014218	153.0
[M+H-H2O]+	216.048320	142.3
[M+HCOO]-	278.049261	162.1
[M+CH3COO]-	292.064911	160.2
[M+Na-2H]-	254.025726	151.3
[M]+	233.05051142	149.2
[M]-	233.05160858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe