CID 66912148

90225-03-9

Structural Information

Molecular Formula

C₉H₆ClNO₂S

SMILES

COC(=O)C1=CC2=C(C=C1)SC(=N2)Cl

InChI

InChI=1S/C9H6ClNO2S/c1-13-8(12)5-2-3-7-6(4-5)11-9(10)14-7/h2-4H,1H3

InChIKey

BYLOHEPCHOXXGW-UHFFFAOYSA-N

Compound name

methyl 2-chloro-1,3-benzothiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 226.98077 Da
Monoisotopic Mass: 3.2
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]+	227.98805	143.8
[M+Na]+	249.96999	158.2
[M+NH4]+	245.01459	153.3
[M+K]+	265.94393	150.9
[M-H]-	225.97349	145.7
[M+Na-2H]-	247.95544	149.9
[M]+	226.98022	147.2
[M]-	226.98132	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe