CID 24209031

28569-36-0

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

CC(=O)C1=CC=C(O1)SC2=CC=CC=C2

InChI

InChI=1S/C12H10O2S/c1-9(13)11-7-8-12(14-11)15-10-5-3-2-4-6-10/h2-8H,1H3

InChIKey

NEHXCSMMJGKPLK-UHFFFAOYSA-N

Compound name

1-(5-phenylsulfanylfuran-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.04015 Da
Monoisotopic Mass: 3.4
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]+	219.04743	146.2
[M+Na]+	241.02937	155.3
[M-H]-	217.03287	154.5
[M+NH4]+	236.07397	165.9
[M+K]+	257.00331	153.3
[M+H-H2O]+	201.03741	140.5
[M+HCOO]-	263.03835	165.9
[M+CH3COO]-	277.05400	184.9
[M+Na-2H]-	239.01482	148.6
[M]+	218.03960	150.3
[M]-	218.04070	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe