CID 64981452

3-(aminomethyl)benzene-1-carbothioamide hydrochloride

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

C1=CC(=CC(=C1)C(=S)N)CN

InChI

InChI=1S/C8H10N2S/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H2,10,11)

InChIKey

OVOCMJOQRRALMF-UHFFFAOYSA-N

Compound name

3-(aminomethyl)benzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.05647 Da
Monoisotopic Mass: 0.3
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]+	167.06375	133.7
[M+Na]+	189.04569	144.1
[M+NH4]+	184.09029	142.6
[M+K]+	205.01963	136.5
[M-H]-	165.04919	137.0
[M+Na-2H]-	187.03114	139.6
[M]+	166.05592	136.4
[M]-	166.05702	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe