CID 3624062

116855-73-3

Structural Information

Molecular Formula

C₈H₆N₂OS₂

SMILES

C1=CC2=C(C=C1NC=O)SC(=S)N2

InChI

InChI=1S/C8H6N2OS2/c11-4-9-5-1-2-6-7(3-5)13-8(12)10-6/h1-4H,(H,9,11)(H,10,12)

InChIKey

UWNCYYSAPQELAU-UHFFFAOYSA-N

Compound name

N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)formamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 209.99216 Da
Monoisotopic Mass: 1.6
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]+	210.99944	137.5
[M+Na]+	232.98138	149.7
[M-H]-	208.98488	140.5
[M+NH4]+	228.02598	158.3
[M+K]+	248.95532	143.2
[M+H-H2O]+	192.98942	132.7
[M+HCOO]-	254.99036	152.5
[M+CH3COO]-	269.00601	151.1
[M+Na-2H]-	230.96683	141.4
[M]+	209.99161	140.4
[M]-	209.99271	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe