CID 321182

7525-70-4

Structural Information

Molecular Formula

C₁₁H₉NS₂

SMILES

C1=CC=C(C(=C1)N=CC2=CC=CS2)S

InChI

InChI=1S/C11H9NS2/c13-11-6-2-1-5-10(11)12-8-9-4-3-7-14-9/h1-8,13H

InChIKey

JPQPPZDBOLIINU-UHFFFAOYSA-N

Compound name

2-(thiophen-2-ylmethylideneamino)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 219.01764 Da
Monoisotopic Mass: 3.4
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]+	220.02492	144.6
[M+Na]+	242.00686	154.8
[M-H]-	218.01036	153.4
[M+NH4]+	237.05146	166.4
[M+K]+	257.98080	149.8
[M+H-H2O]+	202.01490	138.5
[M+HCOO]-	264.01584	162.8
[M+CH3COO]-	278.03149	158.7
[M+Na-2H]-	239.99231	146.5
[M]+	219.01709	147.7
[M]-	219.01819	147.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.