CID 3018985

81029-01-8

Structural Information

Molecular Formula

C₈H₁₂N₂OS

SMILES

C1=CC(=C(C=C1N)N)SCCO

InChI

InChI=1S/C8H12N2OS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4,9-10H2

InChIKey

FZWDTRUZBPZIQN-UHFFFAOYSA-N

Compound name

2-(2,4-diaminophenyl)sulfanylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 184.06703 Da
Monoisotopic Mass: 0.4
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]+	185.07431	137.0
[M+Na]+	207.05625	147.0
[M+NH4]+	202.10085	145.4
[M+K]+	223.03019	139.8
[M-H]-	183.05975	139.8
[M+Na-2H]-	205.04170	142.2
[M]+	184.06648	139.4
[M]-	184.06758	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe