CID 100772

789-98-0

Structural Information

Molecular Formula

C₁₆H₁₂O₂S

SMILES

COC1=CC2=C(C=C1)SC(=CC2=O)C3=CC=CC=C3

InChI

InChI=1S/C16H12O2S/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3

InChIKey

NQJDVDOBFJHBKX-UHFFFAOYSA-N

Compound name

6-methoxy-2-phenylthiochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.0558 Da
Monoisotopic Mass: 3.7
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]+	269.06308	156.5
[M+Na]+	291.04502	167.0
[M-H]-	267.04852	165.0
[M+NH4]+	286.08962	174.9
[M+K]+	307.01896	161.7
[M+H-H2O]+	251.05306	149.3
[M+HCOO]-	313.05400	175.7
[M+CH3COO]-	327.06965	169.9
[M+Na-2H]-	289.03047	161.9
[M]+	268.05525	160.7
[M]-	268.05635	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.