CID 102139226

1623010-63-8

Structural Information

Molecular Formula
C31H21NO3S
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC5=C(C=C4)S(=O)(=O)C6=CC=CC=C6C5=O
InChI
InChI=1S/C31H21NO3S/c33-31-27-13-7-8-14-29(27)36(34,35)30-20-17-23(21-28(30)31)22-15-18-26(19-16-22)32(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-21H
InChIKey
FGRBYDKOBBBPOI-UHFFFAOYSA-N
Compound name
10,10-dioxo-2-[4-(N-phenylanilino)phenyl]thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

912
Patents

487.1242 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.13148 218.7
[M+Na]+ 510.11342 226.7
[M-H]- 486.11692 233.1
[M+NH4]+ 505.15802 228.9
[M+K]+ 526.08736 219.6
[M+H-H2O]+ 470.12146 205.4
[M+HCOO]- 532.12240 234.5
[M+CH3COO]- 546.13805 226.9
[M+Na-2H]- 508.09887 223.0
[M]+ 487.12365 220.5
[M]- 487.12475 220.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe