CID 76490

5-nitropyrimidin-2-amine

Structural Information

Molecular Formula
C4H4N4O2
SMILES
C1=C(C=NC(=N1)N)[N+](=O)[O-]
InChI
InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)
InChIKey
SSHFCFRJYJIJDV-UHFFFAOYSA-N
Compound name
5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

568
Patents

140.03343 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.04071 121.2
[M+Na]+ 163.02265 129.7
[M-H]- 139.02615 122.5
[M+NH4]+ 158.06725 138.9
[M+K]+ 178.99659 124.4
[M+H-H2O]+ 123.03069 118.8
[M+HCOO]- 185.03163 146.5
[M+CH3COO]- 199.04728 167.9
[M+Na-2H]- 161.00810 132.2
[M]+ 140.03288 117.7
[M]- 140.03398 117.7
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