CID 3013132

4-(2-fluorophenyl)sulfanyl-6-methoxy-chromen-2-one

Structural Information

Molecular Formula

C₁₆H₁₁FO₃S

SMILES

COC1=CC2=C(C=C1)OC(=O)C=C2SC3=CC=CC=C3F

InChI

InChI=1S/C16H11FO3S/c1-19-10-6-7-13-11(8-10)15(9-16(18)20-13)21-14-5-3-2-4-12(14)17/h2-9H,1H3

InChIKey

DNEDFRDSPCYSFR-UHFFFAOYSA-N

Compound name

4-(2-fluorophenyl)sulfanyl-6-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.0413 Da
Monoisotopic Mass: 3.8
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]+	303.048576	163.2
[M+Na]+	325.030518	174.5
[M-H]-	301.034024	171.3
[M+NH4]+	320.075123	179.0
[M+K]+	341.004458	170.6
[M+H-H2O]+	285.038560	154.8
[M+HCOO]-	347.039501	180.7
[M+CH3COO]-	361.055151	176.2
[M+Na-2H]-	323.015966	168.0
[M]+	302.04075142	168.7
[M]-	302.04184858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.