CID 8713

2-aminothiophenol

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VRVRGVPWCUEOGV-UHFFFAOYSA-N

Compound name

2-aminobenzenethiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 128
References: 15777
Patents: 125.02992 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]+	126.037196	120.3
[M+Na]+	148.019138	129.4
[M-H]-	124.022644	124.3
[M+NH4]+	143.063743	142.9
[M+K]+	163.993078	126.7
[M+H-H2O]+	108.027180	115.2
[M+HCOO]-	170.028121	140.8
[M+CH3COO]-	184.043771	171.3
[M+Na-2H]-	146.004586	125.3
[M]+	125.02937142	119.9
[M]-	125.03046858	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe