CID 3069523

Brn 4495693

Structural Information

Molecular Formula
C12H16N4O2
SMILES
CN1CCCCCC1=NC2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H16N4O2/c1-15-8-4-2-3-5-12(15)14-11-7-6-10(9-13-11)16(17)18/h6-7,9H,2-5,8H2,1H3
InChIKey
GOWYBQXGXZEXDT-UHFFFAOYSA-N
Compound name
1-methyl-N-(5-nitropyridin-2-yl)azepan-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.12732 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13460 159.2
[M+Na]+ 271.11654 169.5
[M+NH4]+ 266.16114 165.7
[M+K]+ 287.09048 166.8
[M-H]- 247.12004 163.3
[M+Na-2H]- 269.10199 165.5
[M]+ 248.12677 161.6
[M]- 248.12787 161.6
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

No patent data available for this compound.