CID 391590

Nsc691045

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₂S₂

SMILES

CC(C(=O)OC)SC1=NC2=C(S1)C=CC(=C2)Cl

InChI

InChI=1S/C11H10ClNO2S2/c1-6(10(14)15-2)16-11-13-8-5-7(12)3-4-9(8)17-11/h3-6H,1-2H3

InChIKey

PKRYSGKDHHKOMQ-UHFFFAOYSA-N

Compound name

methyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 286.98416 Da
Monoisotopic Mass: 4.2
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]+	287.99144	157.3
[M+Na]+	309.97338	168.7
[M-H]-	285.97688	161.7
[M+NH4]+	305.01798	176.9
[M+K]+	325.94732	163.7
[M+H-H2O]+	269.98142	153.1
[M+HCOO]-	331.98236	165.4
[M+CH3COO]-	345.99801	195.6
[M+Na-2H]-	307.95883	157.4
[M]+	286.98361	166.4
[M]-	286.98471	166.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.