CID 673663

327047-73-4

Structural Information

Molecular Formula

C₁₄H₁₃NO₂S

SMILES

COC1=C(C=C(C=C1)C=O)CSC2=CC=CC=N2

InChI

InChI=1S/C14H13NO2S/c1-17-13-6-5-11(9-16)8-12(13)10-18-14-4-2-3-7-15-14/h2-9H,10H2,1H3

InChIKey

ZNIMAFXWOSZUPB-UHFFFAOYSA-N

Compound name

4-methoxy-3-(pyridin-2-ylsulfanylmethyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 259.0667 Da
Monoisotopic Mass: 2.6
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]+	260.07398	156.1
[M+Na]+	282.05592	165.1
[M-H]-	258.05942	161.9
[M+NH4]+	277.10052	172.3
[M+K]+	298.02986	160.5
[M+H-H2O]+	242.06396	148.1
[M+HCOO]-	304.06490	174.8
[M+CH3COO]-	318.08055	193.8
[M+Na-2H]-	280.04137	159.7
[M]+	259.06615	160.8
[M]-	259.06725	160.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.