CID 377856

Nsc659469

Structural Information

Molecular Formula
C29H18O2S
SMILES
C1=CC=C(C=C1)C2(C3=CC=CC=C3C(=C4C(=O)C5=CC=CC=C5C4=O)S2)C6=CC=CC=C6
InChI
InChI=1S/C29H18O2S/c30-26-21-15-7-8-16-22(21)27(31)25(26)28-23-17-9-10-18-24(23)29(32-28,19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1-18H
InChIKey
MSBRUJXJPKVTGT-UHFFFAOYSA-N
Compound name
2-(3,3-diphenyl-2-benzothiophen-1-ylidene)indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.10275 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.11003 208.1
[M+Na]+ 453.09197 218.4
[M-H]- 429.09547 223.4
[M+NH4]+ 448.13657 225.5
[M+K]+ 469.06591 209.6
[M+H-H2O]+ 413.10001 199.9
[M+HCOO]- 475.10095 224.6
[M+CH3COO]- 489.11660 218.6
[M+Na-2H]- 451.07742 205.9
[M]+ 430.10220 209.1
[M]- 430.10330 209.1
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

No patent data available for this compound.