CID 13745150

3-(methylamino)benzene-1-thiol

Structural Information

Molecular Formula

SMILES

CNC1=CC(=CC=C1)S

InChI

InChI=1S/C7H9NS/c1-8-6-3-2-4-7(9)5-6/h2-5,8-9H,1H3

InChIKey

QXGLQLQLMHRAED-UHFFFAOYSA-N

Compound name

3-(methylamino)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 139.04558 Da
Monoisotopic Mass: 2.1
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]+	140.052856	124.3
[M+Na]+	162.034798	132.9
[M-H]-	138.038304	128.7
[M+NH4]+	157.079403	146.6
[M+K]+	178.008738	130.4
[M+H-H2O]+	122.042840	118.9
[M+HCOO]-	184.043781	145.1
[M+CH3COO]-	198.059431	175.1
[M+Na-2H]-	160.020246	129.8
[M]+	139.04503142	125.2
[M]-	139.04612858	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe