CID 102139227

1623010-64-9

Structural Information

Molecular Formula

C₃₁H₁₉NO₃S

SMILES

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)S(=O)(=O)C6=CC=CC=C6C5=O)C7=CC=CC=C72

InChI

InChI=1S/C31H19NO3S/c33-31-24-11-5-7-13-29(24)36(34,35)30-17-15-21(19-26(30)31)20-14-16-28-25(18-20)23-10-4-6-12-27(23)32(28)22-8-2-1-3-9-22/h1-19H

InChIKey

KXZTVYSHCPHNBL-UHFFFAOYSA-N

Compound name

10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 219
Patents: 485.10855 Da
Monoisotopic Mass: 6.9
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]+	486.115826	218.8
[M+Na]+	508.097768	231.3
[M-H]-	484.101274	231.2
[M+NH4]+	503.142373	232.2
[M+K]+	524.071708	222.3
[M+H-H2O]+	468.105810	206.7
[M+HCOO]-	530.106751	232.2
[M+CH3COO]-	544.122401	227.9
[M+Na-2H]-	506.083216	222.4
[M]+	485.10800142	223.8
[M]-	485.10909858	223.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe