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

923
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

literature stripe

Patent stripe

patents stripe