CID 82544

2-chloro-5-nitropyrimidine

Structural Information

Molecular Formula
C4H2ClN3O2
SMILES
C1=C(C=NC(=N1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H
InChIKey
OFCBNMYNAHUDGE-UHFFFAOYSA-N
Compound name
2-chloro-5-nitropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1669
Patents

158.98355 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.99083 124.1
[M+Na]+ 181.97277 133.8
[M-H]- 157.97627 125.4
[M+NH4]+ 177.01737 142.3
[M+K]+ 197.94671 127.5
[M+H-H2O]+ 141.98081 122.7
[M+HCOO]- 203.98175 144.2
[M+CH3COO]- 217.99740 168.0
[M+Na-2H]- 179.95822 134.9
[M]+ 158.98300 124.2
[M]- 158.98410 124.2
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

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