CID 542959

3,5-dinitropyridine-2,6-diamine

Structural Information

Molecular Formula
C5H5N5O4
SMILES
C1=C(C(=NC(=C1[N+](=O)[O-])N)N)[N+](=O)[O-]
InChI
InChI=1S/C5H5N5O4/c6-4-2(9(11)12)1-3(10(13)14)5(7)8-4/h1H,(H4,6,7,8)
InChIKey
ZLJZDCVHRYAHAW-UHFFFAOYSA-N
Compound name
3,5-dinitropyridine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

199.03415 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04143 133.1
[M+Na]+ 222.02337 140.1
[M-H]- 198.02687 135.5
[M+NH4]+ 217.06797 147.8
[M+K]+ 237.99731 130.5
[M+H-H2O]+ 182.03141 135.0
[M+HCOO]- 244.03235 159.6
[M+CH3COO]- 258.04800 177.1
[M+Na-2H]- 220.00882 142.7
[M]+ 199.03360 126.9
[M]- 199.03470 126.9
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