CID 96948

10539-41-0

Structural Information

Molecular Formula
C16H14N3O3P
SMILES
C1=CC=C(C=C1)OP(=O)(NC2=NC=CC=N2)OC3=CC=CC=C3
InChI
InChI=1S/C16H14N3O3P/c20-23(19-16-17-12-7-13-18-16,21-14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-13H,(H,17,18,19,20)
InChIKey
FGFZWTAFBHAOCI-UHFFFAOYSA-N
Compound name
N-diphenoxyphosphorylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.07727 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08455 173.2
[M+Na]+ 350.06649 178.4
[M-H]- 326.06999 178.5
[M+NH4]+ 345.11109 183.0
[M+K]+ 366.04043 174.6
[M+H-H2O]+ 310.07453 159.6
[M+HCOO]- 372.07547 200.2
[M+CH3COO]- 386.09112 207.2
[M+Na-2H]- 348.05194 179.8
[M]+ 327.07672 173.7
[M]- 327.07782 173.7
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.