CID 13589902

100601-30-7

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

COC1=C(C=C(C(=C1)N)S)OC

InChI

InChI=1S/C8H11NO2S/c1-10-6-3-5(9)8(12)4-7(6)11-2/h3-4,12H,9H2,1-2H3

InChIKey

FWNRXBFADOUSBR-UHFFFAOYSA-N

Compound name

2-amino-4,5-dimethoxybenzenethiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16
Patents: 185.05106 Da
Monoisotopic Mass: 1.3
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]+	186.058336	135.7
[M+Na]+	208.040278	145.3
[M-H]-	184.043784	140.0
[M+NH4]+	203.084883	156.3
[M+K]+	224.014218	143.1
[M+H-H2O]+	168.048320	130.1
[M+HCOO]-	230.049261	156.0
[M+CH3COO]-	244.064911	183.8
[M+Na-2H]-	206.025726	138.4
[M]+	185.05051142	139.6
[M]-	185.05160858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe