CID 105439102

2-[4-(methylsulfanyl)phenyl]propanal

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

CC(C=O)C1=CC=C(C=C1)SC

InChI

InChI=1S/C10H12OS/c1-8(7-11)9-3-5-10(12-2)6-4-9/h3-8H,1-2H3

InChIKey

KKSNRLAEVQCFQS-UHFFFAOYSA-N

Compound name

2-(4-methylsulfanylphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 180.06088 Da
Monoisotopic Mass: 2.4
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]+	181.068156	136.5
[M+Na]+	203.050098	144.6
[M-H]-	179.053604	140.5
[M+NH4]+	198.094703	157.3
[M+K]+	219.024038	141.9
[M+H-H2O]+	163.058140	130.9
[M+HCOO]-	225.059081	154.8
[M+CH3COO]-	239.074731	181.3
[M+Na-2H]-	201.035546	139.0
[M]+	180.06033142	139.4
[M]-	180.06142858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe