CID 86928

Usaf pd-18

Structural Information

Molecular Formula

C₁₈H₁₂O₂S₂

SMILES

C1=CC=C(C=C1)SC2=CC(=O)C(=CC2=O)SC3=CC=CC=C3

InChI

InChI=1S/C18H12O2S2/c19-15-12-18(22-14-9-5-2-6-10-14)16(20)11-17(15)21-13-7-3-1-4-8-13/h1-12H

InChIKey

CQBMMTIVMOJHSO-UHFFFAOYSA-N

Compound name

2,5-bis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 324.02786 Da
Monoisotopic Mass: 4.6
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]+	325.03514	170.9
[M+Na]+	347.01708	179.8
[M-H]-	323.02058	180.4
[M+NH4]+	342.06168	185.5
[M+K]+	362.99102	172.3
[M+H-H2O]+	307.02512	163.0
[M+HCOO]-	369.02606	184.3
[M+CH3COO]-	383.04171	182.1
[M+Na-2H]-	345.00253	171.9
[M]+	324.02731	172.9
[M]-	324.02841	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe