CID 494166

Nsc192981

Structural Information

Molecular Formula
C21H22N2PS
SMILES
CSC1=NC=NC2=C1C[P+](CC2)(CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H22N2PS/c1-25-21-19-15-24(18-10-6-3-7-11-18,13-12-20(19)22-16-23-21)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/q+1
InChIKey
JLBOSELWUZCUIR-UHFFFAOYSA-N
Compound name
6-benzyl-4-methylsulfanyl-6-phenyl-7,8-dihydro-5H-phosphinino[4,3-d]pyrimidin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.12415 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13143 184.6
[M+Na]+ 388.11337 190.5
[M-H]- 364.11687 190.5
[M+NH4]+ 383.15797 197.1
[M+K]+ 404.08731 178.4
[M+H-H2O]+ 348.12141 173.4
[M+HCOO]- 410.12235 202.1
[M+CH3COO]- 424.13800 208.5
[M+Na-2H]- 386.09882 187.5
[M]+ 365.12360 182.3
[M]- 365.12470 182.3
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.