CID 515174

2-acetylphenoxathiin

Structural Information

Molecular Formula

C₁₄H₁₀O₂S

SMILES

CC(=O)C1=CC2=C(C=C1)OC3=CC=CC=C3S2

InChI

InChI=1S/C14H10O2S/c1-9(15)10-6-7-12-14(8-10)17-13-5-3-2-4-11(13)16-12/h2-8H,1H3

InChIKey

NTIVMTODXGIOHE-UHFFFAOYSA-N

Compound name

1-phenoxathiin-2-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 242.04015 Da
Monoisotopic Mass: 4.2
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]+	243.04743	147.6
[M+Na]+	265.02937	156.8
[M-H]-	241.03287	154.0
[M+NH4]+	260.07397	166.6
[M+K]+	281.00331	154.0
[M+H-H2O]+	225.03741	141.6
[M+HCOO]-	287.03835	162.7
[M+CH3COO]-	301.05400	160.7
[M+Na-2H]-	263.01482	154.5
[M]+	242.03960	150.8
[M]-	242.04070	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe