CID 378319

Nsc660329

Structural Information

Molecular Formula
C42H36P2S
SMILES
C1=CC=C(C=C1)[P+](CC2=CC=C(S2)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C42H36P2S/c1-7-19-35(20-8-1)43(36-21-9-2-10-22-36,37-23-11-3-12-24-37)33-41-31-32-42(45-41)34-44(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-32H,33-34H2/q+2
InChIKey
KAJIDQWTAWLOQG-UHFFFAOYSA-N
Compound name
triphenyl-[[5-(triphenylphosphaniumylmethyl)thiophen-2-yl]methyl]phosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

634.2013 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.20858 261.5
[M+Na]+ 657.19052 259.6
[M-H]- 633.19402 276.2
[M+NH4]+ 652.23512 261.3
[M+K]+ 673.16446 241.3
[M+H-H2O]+ 617.19856 246.8
[M+HCOO]- 679.19950 281.2
[M+CH3COO]- 693.21515 249.1
[M+Na-2H]- 655.17597 257.8
[M]+ 634.20075 253.7
[M]- 634.20185 253.7
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.