CID 7575238

2-thiophenecarbaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula

C₁₂H₁₁N₃S₂

SMILES

C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CS2

InChI

InChI=1S/C12H11N3S2/c16-12(14-10-5-2-1-3-6-10)15-13-9-11-7-4-8-17-11/h1-9H,(H2,14,15,16)/b13-9+

InChIKey

GFHBQBMHIDHBNM-UKTHLTGXSA-N

Compound name

1-phenyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 261.03943 Da
Monoisotopic Mass: 3.2
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]+	262.04671	155.5
[M+Na]+	284.02865	162.5
[M-H]-	260.03215	163.2
[M+NH4]+	279.07325	174.3
[M+K]+	300.00259	156.6
[M+H-H2O]+	244.03669	148.0
[M+HCOO]-	306.03763	174.1
[M+CH3COO]-	320.05328	198.6
[M+Na-2H]-	282.01410	158.3
[M]+	261.03888	155.5
[M]-	261.03998	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe