CID 117675

25948-11-2

Structural Information

Molecular Formula
C8H11N3O2
SMILES
CCCNC1=NC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O2/c1-2-5-9-8-4-3-7(6-10-8)11(12)13/h3-4,6H,2,5H2,1H3,(H,9,10)
InChIKey
KZWODZHPEMBNTR-UHFFFAOYSA-N
Compound name
5-nitro-N-propylpyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

181.08513 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.092406 135.8
[M+Na]+ 204.074348 142.5
[M-H]- 180.077854 138.3
[M+NH4]+ 199.118953 153.4
[M+K]+ 220.048288 136.9
[M+H-H2O]+ 164.082390 133.4
[M+HCOO]- 226.083331 161.7
[M+CH3COO]- 240.098981 178.1
[M+Na-2H]- 202.059796 145.3
[M]+ 181.08458142 134.3
[M]- 181.08567858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe