CID 3086188

O,o'-di(heptylphenyl)phosphorodithioic acid

Structural Information

Molecular Formula
C26H39O2PS2
SMILES
CCCCC[C@@H](C)C1=CC=C(C=C1)OP(=S)(OC2=CC=CC(=C2)[C@H](C)CCCCC)S
InChI
InChI=1S/C26H39O2PS2/c1-5-7-9-12-21(3)23-16-18-25(19-17-23)27-29(30,31)28-26-15-11-14-24(20-26)22(4)13-10-8-6-2/h11,14-22H,5-10,12-13H2,1-4H3,(H,30,31)/t21-,22-/m1/s1
InChIKey
PQQAXKJYDBPGJP-FGZHOGPDSA-N
Compound name
[3-[(2R)-heptan-2-yl]phenoxy]-[4-[(2R)-heptan-2-yl]phenoxy]-sulfanyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.21292 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.22020 213.9
[M+Na]+ 501.20214 215.9
[M-H]- 477.20564 217.1
[M+NH4]+ 496.24674 222.9
[M+K]+ 517.17608 209.3
[M+H-H2O]+ 461.21018 202.1
[M+HCOO]- 523.21112 226.4
[M+CH3COO]- 537.22677 239.1
[M+Na-2H]- 499.18759 206.1
[M]+ 478.21237 221.6
[M]- 478.21347 221.6
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.