CID 31577

3-aminothiophenol

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)S)N

InChI

InChI=1S/C6H7NS/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

InChIKey

KFFUEVDMVNIOHA-UHFFFAOYSA-N

Compound name

3-aminobenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4169
Patents: 125.02992 Da
Monoisotopic Mass: 0.5
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]+	126.03720	120.3
[M+Na]+	148.01914	129.4
[M-H]-	124.02264	124.3
[M+NH4]+	143.06374	142.9
[M+K]+	163.99308	126.7
[M+H-H2O]+	108.02718	115.2
[M+HCOO]-	170.02812	140.8
[M+CH3COO]-	184.04377	171.3
[M+Na-2H]-	146.00459	125.3
[M]+	125.02937	119.9
[M]-	125.03047	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe