CID 394204

Nsc697486

Structural Information

Molecular Formula
C17H23N3O3
SMILES
C1CCN2CCCC(C2C1)CN=CC3=C(C=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C17H23N3O3/c21-17-7-6-15(20(22)23)10-14(17)12-18-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,12-13,16,21H,1-5,8-9,11H2
InChIKey
LEVXMDULTLHBDO-UHFFFAOYSA-N
Compound name
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.17395 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.18123 172.7
[M+Na]+ 340.16317 174.4
[M-H]- 316.16667 177.0
[M+NH4]+ 335.20777 184.8
[M+K]+ 356.13711 166.3
[M+H-H2O]+ 300.17121 167.8
[M+HCOO]- 362.17215 189.6
[M+CH3COO]- 376.18780 203.5
[M+Na-2H]- 338.14862 177.3
[M]+ 317.17340 164.7
[M]- 317.17450 164.7
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.