CID 4297843

2,4,6-trichloro-5-nitropyrimidine

Structural Information

Molecular Formula
C4Cl3N3O2
SMILES
C1(=C(N=C(N=C1Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C4Cl3N3O2/c5-2-1(10(11)12)3(6)9-4(7)8-2
InChIKey
QGFWFWSBFMRDNP-UHFFFAOYSA-N
Compound name
2,4,6-trichloro-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

343
Patents

226.90561 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.91289 137.2
[M+Na]+ 249.89483 147.6
[M-H]- 225.89833 136.5
[M+NH4]+ 244.93943 153.0
[M+K]+ 265.86877 139.9
[M+H-H2O]+ 209.90287 137.1
[M+HCOO]- 271.90381 146.1
[M+CH3COO]- 285.91946 180.9
[M+Na-2H]- 247.88028 144.0
[M]+ 226.90506 138.5
[M]- 226.90616 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe