CID 24846867

Thioaurin

Structural Information

Molecular Formula

C₁₉H₁₄O₂S

SMILES

C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)S

InChI

InChI=1S/C19H14O2S/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20,22H

InChIKey

CDKRLVLHRIEWSW-UHFFFAOYSA-N

Compound name

4-[(4-hydroxyphenyl)-(4-sulfanylphenyl)methylidene]cyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 207
Patents: 306.07144 Da
Monoisotopic Mass: 4.4
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]+	307.07872	169.5
[M+Na]+	329.06066	177.1
[M-H]-	305.06416	178.1
[M+NH4]+	324.10526	183.9
[M+K]+	345.03460	170.4
[M+H-H2O]+	289.06870	161.6
[M+HCOO]-	351.06964	185.4
[M+CH3COO]-	365.08529	180.5
[M+Na-2H]-	327.04611	170.1
[M]+	306.07089	168.6
[M]-	306.07199	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe