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 156.3
[M+Na]+ 271.11654 159.7
[M-H]- 247.12004 162.1
[M+NH4]+ 266.16114 169.1
[M+K]+ 287.09048 158.4
[M+H-H2O]+ 231.12458 150.7
[M+HCOO]- 293.12552 177.3
[M+CH3COO]- 307.14117 193.1
[M+Na-2H]- 269.10199 162.6
[M]+ 248.12677 148.4
[M]- 248.12787 148.4
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.