CID 414153

6948-50-1

Structural Information

Molecular Formula
C14H11Cl2N6OP
SMILES
C1=CC=C(C=C1)P(=O)(NC2=NC=CC(=N2)Cl)NC3=NC=CC(=N3)Cl
InChI
InChI=1S/C14H11Cl2N6OP/c15-11-6-8-17-13(19-11)21-24(23,10-4-2-1-3-5-10)22-14-18-9-7-12(16)20-14/h1-9H,(H2,17,18,19,20,21,22,23)
InChIKey
MDLWLWFSWSEWGB-UHFFFAOYSA-N
Compound name
4-chloro-N-[[(4-chloropyrimidin-2-yl)amino]-phenylphosphoryl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.0109 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.01818 179.4
[M+Na]+ 403.00012 187.5
[M-H]- 379.00362 182.0
[M+NH4]+ 398.04472 186.1
[M+K]+ 418.97406 180.2
[M+H-H2O]+ 363.00816 165.5
[M+HCOO]- 425.00910 194.8
[M+CH3COO]- 439.02475 217.5
[M+Na-2H]- 400.98557 185.2
[M]+ 380.01035 180.9
[M]- 380.01145 180.9
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.