CID 2778332

4327-52-0

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

C1=CC=C(C(=C1)N)SCCC#N

InChI

InChI=1S/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2

InChIKey

QPVYTARWIXLUFZ-UHFFFAOYSA-N

Compound name

3-(2-aminophenyl)sulfanylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.05647 Da
Monoisotopic Mass: 1.4
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]+	179.06375	135.2
[M+Na]+	201.04569	146.5
[M+NH4]+	196.09029	141.0
[M+K]+	217.01963	135.2
[M-H]-	177.04919	131.2
[M+Na-2H]-	199.03114	139.5
[M]+	178.05592	135.2
[M]-	178.05702	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.