CID 5206023

13294-68-3

Structural Information

Molecular Formula

C₁₆H₁₆OS

SMILES

CC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)SC)C

InChI

InChI=1S/C16H16OS/c1-11-4-9-15(12(2)10-11)16(17)13-5-7-14(18-3)8-6-13/h4-10H,1-3H3

InChIKey

NSWFMAMQYLBVJN-UHFFFAOYSA-N

Compound name

(2,4-dimethylphenyl)-(4-methylsulfanylphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.0922 Da
Monoisotopic Mass: 4.5
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]+	257.09948	156.2
[M+Na]+	279.08142	165.0
[M-H]-	255.08492	163.6
[M+NH4]+	274.12602	174.2
[M+K]+	295.05536	160.2
[M+H-H2O]+	239.08946	149.3
[M+HCOO]-	301.09040	174.2
[M+CH3COO]-	315.10605	197.2
[M+Na-2H]-	277.06687	157.1
[M]+	256.09165	159.6
[M]-	256.09275	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe