CID 373729

Nsc650630

Structural Information

Molecular Formula
C42H42P2S2
SMILES
C1=CC=C(C=C1)[P+](CCSCCSCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C42H42P2S2/c1-7-19-37(20-8-1)43(38-21-9-2-10-22-38,39-23-11-3-12-24-39)31-33-45-35-36-46-34-32-44(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2/q+2
InChIKey
URKFRBDRVKAJMV-UHFFFAOYSA-N
Compound name
triphenyl-[2-[2-(2-triphenylphosphaniumylethylsulfanyl)ethylsulfanyl]ethyl]phosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.22034 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.22762 258.8
[M+Na]+ 695.20956 255.9
[M-H]- 671.21306 269.2
[M+NH4]+ 690.25416 256.5
[M+K]+ 711.18350 236.3
[M+H-H2O]+ 655.21760 243.7
[M+HCOO]- 717.21854 274.0
[M+CH3COO]- 731.23419 254.8
[M+Na-2H]- 693.19501 257.5
[M]+ 672.21979 252.5
[M]- 672.22089 252.5
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

No patent data available for this compound.