CID 69248622

811801-42-0

Structural Information

Molecular Formula

C₁₂H₁₁NOS

SMILES

C1=CC(=CC(=C1)SC2=CC=NC=C2)CO

InChI

InChI=1S/C12H11NOS/c14-9-10-2-1-3-12(8-10)15-11-4-6-13-7-5-11/h1-8,14H,9H2

InChIKey

DYLHUKMWPNMFAT-UHFFFAOYSA-N

Compound name

(3-pyridin-4-ylsulfanylphenyl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 217.05614 Da
Monoisotopic Mass: 2.0
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]+	218.06342	144.5
[M+Na]+	240.04536	153.0
[M-H]-	216.04886	148.9
[M+NH4]+	235.08996	161.6
[M+K]+	256.01930	148.0
[M+H-H2O]+	200.05340	137.3
[M+HCOO]-	262.05434	162.0
[M+CH3COO]-	276.06999	157.0
[M+Na-2H]-	238.03081	149.5
[M]+	217.05559	145.6
[M]-	217.05669	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe