CID 3066914

2(3h)-benzothiazolone, 5-chloro-6-methoxy-

Structural Information

Molecular Formula

C₈H₆ClNO₂S

SMILES

COC1=C(C=C2C(=C1)SC(=O)N2)Cl

InChI

InChI=1S/C8H6ClNO2S/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11)

InChIKey

HEIQAZAOOSKTDR-UHFFFAOYSA-N

Compound name

5-chloro-6-methoxy-3H-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 214.98077 Da
Monoisotopic Mass: 2.3
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]+	215.98805	140.0
[M+Na]+	237.96999	154.7
[M+NH4]+	233.01459	149.4
[M+K]+	253.94393	147.4
[M-H]-	213.97349	141.6
[M+Na-2H]-	235.95544	145.8
[M]+	214.98022	143.3
[M]-	214.98132	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe