CID 361857

Nsc625178

Structural Information

Molecular Formula
C43H36O2P2S
SMILES
C1=CC=C(C=C1)P(=CC(=O)CC(=S)CC(=O)C=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C43H36O2P2S/c44-35(33-46(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)31-43(48)32-36(45)34-47(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30,33-34H,31-32H2
InChIKey
VFLIHDCDLMSQQU-UHFFFAOYSA-N
Compound name
4-sulfanylidene-1,7-bis(triphenyl-lambda5-phosphanylidene)heptane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.1911 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.19838 259.9
[M+Na]+ 701.18032 256.7
[M-H]- 677.18382 270.7
[M+NH4]+ 696.22492 256.4
[M+K]+ 717.15426 248.2
[M+H-H2O]+ 661.18836 240.2
[M+HCOO]- 723.18930 277.7
[M+CH3COO]- 737.20495 267.3
[M+Na-2H]- 699.16577 251.7
[M]+ 678.19055 253.8
[M]- 678.19165 253.8
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.