CID 5066855

119993-80-5

Structural Information

Molecular Formula

C₁₆H₁₀N₂S₂

SMILES

C1=CC=C2C(=C1)C=CC(=N2)SC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C16H10N2S2/c1-2-6-12-11(5-1)9-10-15(17-12)20-16-18-13-7-3-4-8-14(13)19-16/h1-10H

InChIKey

KJQOUOSLEOQLHV-UHFFFAOYSA-N

Compound name

2-quinolin-2-ylsulfanyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.02853 Da
Monoisotopic Mass: 5.4
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]+	295.03581	159.9
[M+Na]+	317.01775	173.3
[M-H]-	293.02125	166.8
[M+NH4]+	312.06235	178.0
[M+K]+	332.99169	165.8
[M+H-H2O]+	277.02579	153.5
[M+HCOO]-	339.02673	173.3
[M+CH3COO]-	353.04238	172.7
[M+Na-2H]-	315.00320	165.3
[M]+	294.02798	165.2
[M]-	294.02908	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe