CID 9560988

Nsc 82813

Structural Information

Molecular Formula
C13H16ClN3O2
SMILES
C1CCCN(CC1)/N=C/C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H16ClN3O2/c14-12-6-5-11(9-13(12)17(18)19)10-15-16-7-3-1-2-4-8-16/h5-6,9-10H,1-4,7-8H2/b15-10+
InChIKey
RSUACCCXPXYDJT-XNTDXEJSSA-N
Compound name
(E)-N-(azepan-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0931 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10038 164.8
[M+Na]+ 304.08232 168.8
[M-H]- 280.08582 171.1
[M+NH4]+ 299.12692 178.5
[M+K]+ 320.05626 166.0
[M+H-H2O]+ 264.09036 160.6
[M+HCOO]- 326.09130 182.5
[M+CH3COO]- 340.10695 196.9
[M+Na-2H]- 302.06777 169.6
[M]+ 281.09255 158.8
[M]- 281.09365 158.8
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.