CID 2825162

59743-84-9

Structural Information

Molecular Formula

C₁₄H₁₀O₂S

SMILES

COC1=CC2=CC=CC=C2C(=O)C3=C1SC=C3

InChI

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

InChIKey

ZSGIVIUNURDDJL-UHFFFAOYSA-N

Compound name

8-methoxy-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 14
Patents: 242.04015 Da
Monoisotopic Mass: 3.3
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	152.0
[M+Na]+	265.02937	163.4
[M-H]-	241.03287	160.5
[M+NH4]+	260.07397	173.5
[M+K]+	281.00331	162.9
[M+H-H2O]+	225.03741	148.9
[M+HCOO]-	287.03835	173.0
[M+CH3COO]-	301.05400	166.4
[M+Na-2H]-	263.01482	157.2
[M]+	242.03960	157.1
[M]-	242.04070	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe