CID 6433184

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

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CCC(=O)N1CC2CC1CN(C2)C/C=C/C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H23N3O3/c1-2-18(22)20-12-14-10-16(20)13-19(11-14)9-5-7-15-6-3-4-8-17(15)21(23)24/h3-8,14,16H,2,9-13H2,1H3/b7-5+
InChIKey
SRRQYXVFZXKCLJ-FNORWQNLSA-N
Compound name
1-[3-[(E)-3-(2-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]+ 330.181226 180.4
[M+Na]+ 352.163168 183.8
[M-H]- 328.166674 182.7
[M+NH4]+ 347.207773 193.7
[M+K]+ 368.137108 175.2
[M+H-H2O]+ 312.171210 176.1
[M+HCOO]- 374.172151 195.8
[M+CH3COO]- 388.187801 204.0
[M+Na-2H]- 350.148616 182.3
[M]+ 329.17340142 176.4
[M]- 329.17449858 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.