CID 10998537

2-chloro-4,6-dimethoxy-5-nitropyrimidine

Structural Information

Molecular Formula
C6H6ClN3O4
SMILES
COC1=C(C(=NC(=N1)Cl)OC)[N+](=O)[O-]
InChI
InChI=1S/C6H6ClN3O4/c1-13-4-3(10(11)12)5(14-2)9-6(7)8-4/h1-2H3
InChIKey
FETZNGVNMWWJPO-UHFFFAOYSA-N
Compound name
2-chloro-4,6-dimethoxy-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

219.00468 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.01196 138.6
[M+Na]+ 241.99390 148.9
[M-H]- 217.99740 140.5
[M+NH4]+ 237.03850 154.9
[M+K]+ 257.96784 143.2
[M+H-H2O]+ 202.00194 137.0
[M+HCOO]- 264.00288 158.5
[M+CH3COO]- 278.01853 180.4
[M+Na-2H]- 239.97935 147.4
[M]+ 219.00413 142.9
[M]- 219.00523 142.9
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