CID 6477413

Nsc659466

Structural Information

Molecular Formula
C31H20O2S
SMILES
C1=CC=C(C=C1)C2(C3=CC=CC=C3/C(=C/C=C4C(=O)C5=CC=CC=C5C4=O)/S2)C6=CC=CC=C6
InChI
InChI=1S/C31H20O2S/c32-29-23-15-7-8-16-24(23)30(33)26(29)19-20-28-25-17-9-10-18-27(25)31(34-28,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-20H/b28-20-
InChIKey
KISXNKOWALNSTH-RRAHZORUSA-N
Compound name
2-[(2Z)-2-(3,3-diphenyl-2-benzothiophen-1-ylidene)ethylidene]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1184 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.12568 216.6
[M+Na]+ 479.10762 226.3
[M-H]- 455.11112 231.4
[M+NH4]+ 474.15222 232.8
[M+K]+ 495.08156 216.5
[M+H-H2O]+ 439.11566 208.0
[M+HCOO]- 501.11660 232.5
[M+CH3COO]- 515.13225 226.1
[M+Na-2H]- 477.09307 213.2
[M]+ 456.11785 217.3
[M]- 456.11895 217.3
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.