CID 16217951

834884-85-4

Structural Information

Molecular Formula

C₁₃H₁₁NOS

SMILES

CSC1=CC=C(C=C1)C2=CC=CC(=N2)C=O

InChI

InChI=1S/C13H11NOS/c1-16-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3

InChIKey

PBHUZBQNKVILJP-UHFFFAOYSA-N

Compound name

6-(4-methylsulfanylphenyl)pyridine-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 229.05614 Da
Monoisotopic Mass: 2.8
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]+	230.06342	147.9
[M+Na]+	252.04536	157.6
[M-H]-	228.04886	153.9
[M+NH4]+	247.08996	165.4
[M+K]+	268.01930	152.7
[M+H-H2O]+	212.05340	140.4
[M+HCOO]-	274.05434	166.7
[M+CH3COO]-	288.06999	188.9
[M+Na-2H]-	250.03081	152.0
[M]+	229.05559	150.8
[M]-	229.05669	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe