CID 484531

2,3-dihydro-3,6-diphenyl-2-thioxo-5-(triphenylphosphoranylideneamino)-thiazolo[4,5-d]pyrimidin-7(6h)-one

Structural Information

Molecular Formula
C35H25N4OPS2
SMILES
C1=CC=C(C=C1)N2C3=C(C(=O)N(C(=N3)N=P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)SC2=S
InChI
InChI=1S/C35H25N4OPS2/c40-33-31-32(38(35(42)43-31)26-16-6-1-7-17-26)36-34(39(33)27-18-8-2-9-19-27)37-41(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H
InChIKey
WKUACFHDFMJMEO-UHFFFAOYSA-N
Compound name
3,6-diphenyl-2-sulfanylidene-5-[(triphenyl-lambda5-phosphanylidene)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1207 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.12798 238.2
[M+Na]+ 635.10992 247.0
[M-H]- 611.11342 252.7
[M+NH4]+ 630.15452 239.3
[M+K]+ 651.08386 236.3
[M+H-H2O]+ 595.11796 222.9
[M+HCOO]- 657.11890 254.6
[M+CH3COO]- 671.13455 244.0
[M+Na-2H]- 633.09537 237.1
[M]+ 612.12015 238.8
[M]- 612.12125 238.8
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.