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-nitro-2-pyridinyl)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]+ 249.134596 156.3
[M+Na]+ 271.116538 159.7
[M-H]- 247.120044 162.1
[M+NH4]+ 266.161143 169.1
[M+K]+ 287.090478 158.4
[M+H-H2O]+ 231.124580 150.7
[M+HCOO]- 293.125521 177.3
[M+CH3COO]- 307.141171 193.1
[M+Na-2H]- 269.101986 162.6
[M]+ 248.12677142 148.4
[M]- 248.12786858 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.