CID 136183500

Benzothiazole analog 4

Structural Information

Molecular Formula

C₁₃H₈ClNO₂S

SMILES

C1=CC(=C(C=C1C2=NC3=C(S2)C=CC(=C3)Cl)O)O

InChI

InChI=1S/C13H8ClNO2S/c14-8-2-4-12-9(6-8)15-13(18-12)7-1-3-10(16)11(17)5-7/h1-6,16-17H

InChIKey

XSTUFGUKBUSBMM-UHFFFAOYSA-N

Compound name

4-(5-chloro-1,3-benzothiazol-2-yl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 276.99643 Da
Monoisotopic Mass: 4.0
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]+	278.003706	155.6
[M+Na]+	299.985648	169.0
[M-H]-	275.989154	161.4
[M+NH4]+	295.030253	174.3
[M+K]+	315.959588	161.8
[M+H-H2O]+	259.993690	150.8
[M+HCOO]-	321.994631	169.1
[M+CH3COO]-	336.010281	169.0
[M+Na-2H]-	297.971096	158.9
[M]+	276.99588142	161.5
[M]-	276.99697858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe