CID 461315

Nsc139112

Structural Information

Molecular Formula
C29H24Cl2N4P
SMILES
C1=CC=C(C=C1)[P+](CC2=C(C(=NC(=N2)N)N)C3=CC(=C(C=C3)Cl)Cl)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H24Cl2N4P/c30-24-17-16-20(18-25(24)31)27-26(34-29(33)35-28(27)32)19-36(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H,19H2,(H4,32,33,34,35)/q+1
InChIKey
SHWOUKLYPWFXJH-UHFFFAOYSA-N
Compound name
[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]methyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1116 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.11888 230.6
[M+Na]+ 552.10082 236.1
[M-H]- 528.10432 239.5
[M+NH4]+ 547.14542 232.5
[M+K]+ 568.07476 220.5
[M+H-H2O]+ 512.10886 216.9
[M+HCOO]- 574.10980 243.3
[M+CH3COO]- 588.12545 241.5
[M+Na-2H]- 550.08627 230.9
[M]+ 529.11105 228.9
[M]- 529.11215 228.9
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.