CID 2778332

3-[(2-aminophenyl)sulfanyl]propanenitrile

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]+	179.063746	141.3
[M+Na]+	201.045688	151.3
[M-H]-	177.049194	144.9
[M+NH4]+	196.090293	159.8
[M+K]+	217.019628	147.6
[M+H-H2O]+	161.053730	129.1
[M+HCOO]-	223.054671	157.5
[M+CH3COO]-	237.070321	193.9
[M+Na-2H]-	199.031136	144.5
[M]+	178.05592142	137.0
[M]-	178.05701858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe