CID 1394475

221018-02-6

Structural Information

Molecular Formula

C₁₄H₁₂OS

SMILES

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

InChI

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

InChIKey

AIQQOUGEPPIVBV-UHFFFAOYSA-N

Compound name

4-(4-methylsulfanylphenyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
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]+	229.068156	147.9
[M+Na]+	251.050098	157.1
[M-H]-	227.053604	155.3
[M+NH4]+	246.094703	166.8
[M+K]+	267.024038	152.2
[M+H-H2O]+	211.058140	141.1
[M+HCOO]-	273.059081	167.7
[M+CH3COO]-	287.074731	189.3
[M+Na-2H]-	249.035546	151.5
[M]+	228.06033142	150.7
[M]-	228.06142858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe