CID 102188

1945-04-6

Structural Information

Molecular Formula
C18H22N2O
SMILES
CCC(=O)N1C2CCC1CN(C2)CC#CC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O/c1-2-18(21)20-16-10-11-17(20)14-19(13-16)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,10-14H2,1H3
InChIKey
AQDHMDFRPGSAQA-UHFFFAOYSA-N
Compound name
1-[3-(3-phenylprop-2-ynyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.17322 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.18050 169.1
[M+Na]+ 305.16244 177.0
[M-H]- 281.16594 168.9
[M+NH4]+ 300.20704 183.3
[M+K]+ 321.13638 168.3
[M+H-H2O]+ 265.17048 154.3
[M+HCOO]- 327.17142 178.4
[M+CH3COO]- 341.18707 176.8
[M+Na-2H]- 303.14789 168.7
[M]+ 282.17267 160.8
[M]- 282.17377 160.8
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.