CID 74716

2-chloro-5-nitropyrimidin-4-amine

Structural Information

Molecular Formula
C4H3ClN4O2
SMILES
C1=C(C(=NC(=N1)Cl)N)[N+](=O)[O-]
InChI
InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8)
InChIKey
RZGOEIWDMVQJBQ-UHFFFAOYSA-N
Compound name
2-chloro-5-nitropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

221
Patents

173.99445 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.001726 128.1
[M+Na]+ 196.983668 137.7
[M-H]- 172.987174 129.2
[M+NH4]+ 192.028273 145.4
[M+K]+ 212.957608 130.9
[M+H-H2O]+ 156.991710 126.7
[M+HCOO]- 218.992651 148.6
[M+CH3COO]- 233.008301 173.0
[M+Na-2H]- 194.969116 137.6
[M]+ 173.99390142 126.8
[M]- 173.99499858 126.8
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