CID 103962

51769-43-8

Structural Information

Molecular Formula

C₁₂H₉NS₂

SMILES

CSC1=NC2=C(S1)C=CC3=CC=CC=C32

InChI

InChI=1S/C12H9NS2/c1-14-12-13-11-9-5-3-2-4-8(9)6-7-10(11)15-12/h2-7H,1H3

InChIKey

NCJSBVUUUHBCQS-UHFFFAOYSA-N

Compound name

2-methylsulfanylbenzo[e][1,3]benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 231.01764 Da
Monoisotopic Mass: 4.5
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]+	232.02492	143.6
[M+Na]+	254.00686	159.2
[M+NH4]+	249.05146	155.5
[M+K]+	269.98080	148.2
[M-H]-	230.01036	148.3
[M+Na-2H]-	251.99231	151.0
[M]+	231.01709	148.5
[M]-	231.01819	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe