CID 54681423

Bdbm2573

Structural Information

Molecular Formula

C₁₈H₁₄O₃S

SMILES

CC1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=CC=C3)O

InChI

InChI=1S/C18H14O3S/c1-12-7-5-6-10-16(12)22-17-14(19)11-15(21-18(17)20)13-8-3-2-4-9-13/h2-11,19H,1H3

InChIKey

QOMZDTQJJCIQCR-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(2-methylphenyl)sulfanyl-6-phenylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 310.06638 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]+	311.07366	169.2
[M+Na]+	333.05560	179.2
[M-H]-	309.05910	179.4
[M+NH4]+	328.10020	182.7
[M+K]+	349.02954	174.3
[M+H-H2O]+	293.06364	161.1
[M+HCOO]-	355.06458	187.2
[M+CH3COO]-	369.08023	181.5
[M+Na-2H]-	331.04105	172.3
[M]+	310.06583	173.1
[M]-	310.06693	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe