CID 1394459

728918-93-2

Structural Information

Molecular Formula

C₁₄H₁₂OS

SMILES

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

InChI

InChI=1S/C14H12OS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3

InChIKey

ASQLNFOWAVDPFB-UHFFFAOYSA-N

Compound name

3-(4-methylsulfanylphenyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 228.06088 Da
Monoisotopic Mass: 3.5
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]+	229.06816	147.9
[M+Na]+	251.05010	157.1
[M-H]-	227.05360	155.3
[M+NH4]+	246.09470	166.8
[M+K]+	267.02404	152.2
[M+H-H2O]+	211.05814	141.1
[M+HCOO]-	273.05908	167.7
[M+CH3COO]-	287.07473	189.3
[M+Na-2H]-	249.03555	151.5
[M]+	228.06033	150.7
[M]-	228.06143	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe