CID 3034150

4845-64-1

Structural Information

Molecular Formula

C₁₁H₇NS₂

SMILES

C1=CC=C2C(=C1)C=CC3=C2NC(=S)S3

InChI

InChI=1S/C11H7NS2/c13-11-12-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H,12,13)

InChIKey

MRORKWHSOOKUDV-UHFFFAOYSA-N

Compound name

1H-benzo[e][1,3]benzothiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 511
Patents: 217.002 Da
Monoisotopic Mass: 3.5
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]+	218.00928	139.4
[M+Na]+	239.99122	154.7
[M+NH4]+	235.03582	150.8
[M+K]+	255.96516	144.1
[M-H]-	215.99472	143.3
[M+Na-2H]-	237.97667	146.3
[M]+	217.00145	143.9
[M]-	217.00255	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe