CID 502620

Schembl17250423

Structural Information

Molecular Formula

C₁₈H₁₄O₂S

SMILES

CC1=CC=C(C=C1)SC2=C(C(=O)C3=CC=CC=C3C2=O)C

InChI

InChI=1S/C18H14O2S/c1-11-7-9-13(10-8-11)21-18-12(2)16(19)14-5-3-4-6-15(14)17(18)20/h3-10H,1-2H3

InChIKey

TWEXUEGXXNVYFZ-UHFFFAOYSA-N

Compound name

2-methyl-3-(4-methylphenyl)sulfanylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 294.07144 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]+	295.07872	164.5
[M+Na]+	317.06066	174.9
[M-H]-	293.06416	172.9
[M+NH4]+	312.10526	182.0
[M+K]+	333.03460	169.0
[M+H-H2O]+	277.06870	157.3
[M+HCOO]-	339.06964	181.6
[M+CH3COO]-	353.08529	177.1
[M+Na-2H]-	315.04611	166.6
[M]+	294.07089	168.0
[M]-	294.07199	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe