CID 96630

6110-60-7

Structural Information

Molecular Formula
C4H2Cl3N4O3P
SMILES
C1=C(C(=NC(=N1)NP(=O)(Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C4H2Cl3N4O3P/c5-3-2(11(12)13)1-8-4(9-3)10-15(6,7)14/h1H,(H,8,9,10,14)
InChIKey
ZSQNTVZSCAGNGZ-UHFFFAOYSA-N
Compound name
4-chloro-N-dichlorophosphoryl-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.90028 148.0
[M+Na]+ 312.88222 156.7
[M-H]- 288.88572 147.0
[M+NH4]+ 307.92682 161.6
[M+K]+ 328.85616 149.3
[M+H-H2O]+ 272.89026 145.8
[M+HCOO]- 334.89120 161.9
[M+CH3COO]- 348.90685 192.0
[M+Na-2H]- 310.86767 155.0
[M]+ 289.89245 149.8
[M]- 289.89355 149.8
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.