CID 6433187

3,8-diazabicyclo(3.2.1)octane, 3-(3-(p-nitrophenyl)allyl)-8-propionyl-, hydrochloride

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CCC(=O)N1CC2CC1CN(C2)C/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H23N3O3/c1-2-18(22)20-12-15-10-17(20)13-19(11-15)9-3-4-14-5-7-16(8-6-14)21(23)24/h3-8,15,17H,2,9-13H2,1H3/b4-3+
InChIKey
NXTXYFAHEVKQQR-ONEGZZNKSA-N
Compound name
1-[3-[(E)-3-(4-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.17395 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18123 180.4
[M+Na]+ 352.16317 183.8
[M-H]- 328.16667 182.7
[M+NH4]+ 347.20777 193.7
[M+K]+ 368.13711 175.2
[M+H-H2O]+ 312.17121 176.1
[M+HCOO]- 374.17215 195.8
[M+CH3COO]- 388.18780 204.0
[M+Na-2H]- 350.14862 182.3
[M]+ 329.17340 176.4
[M]- 329.17450 176.4
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.