CID 45838

63978-11-0

Structural Information

Molecular Formula
C18H24N2O2
SMILES
CCC(=O)N1C2CCC1CN(C2)CCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H24N2O2/c1-2-18(22)20-15-8-9-16(20)13-19(12-15)11-10-17(21)14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3
InChIKey
JFGILDJCNBOAGG-UHFFFAOYSA-N
Compound name
1-phenyl-3-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.18378 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.191056 174.4
[M+Na]+ 323.172998 178.5
[M-H]- 299.176504 176.4
[M+NH4]+ 318.217603 189.7
[M+K]+ 339.146938 174.4
[M+H-H2O]+ 283.181040 165.7
[M+HCOO]- 345.181981 188.1
[M+CH3COO]- 359.197631 205.1
[M+Na-2H]- 321.158446 173.8
[M]+ 300.18323142 172.5
[M]- 300.18432858 172.5
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.