CID 2902224

3383-66-2

Structural Information

Molecular Formula

C₁₀H₉NO₂S₂

SMILES

CC(C(=O)O)SC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C10H9NO2S2/c1-6(9(12)13)14-10-11-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13)

InChIKey

ZRMKAMAPVMHSFW-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 239.00748 Da
Monoisotopic Mass: 3.1
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]+	240.01476	147.7
[M+Na]+	261.99670	157.8
[M-H]-	238.00020	150.3
[M+NH4]+	257.04130	167.2
[M+K]+	277.97064	153.4
[M+H-H2O]+	222.00474	142.8
[M+HCOO]-	284.00568	159.2
[M+CH3COO]-	298.02133	186.1
[M+Na-2H]-	259.98215	148.9
[M]+	239.00693	152.6
[M]-	239.00803	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe