CID 45837

Brn 0541673

Structural Information

Molecular Formula
C17H25N3O
SMILES
CCC(=O)N1C2CCC1CN(C2)CCNC3=CC=CC=C3
InChI
InChI=1S/C17H25N3O/c1-2-17(21)20-15-8-9-16(20)13-19(12-15)11-10-18-14-6-4-3-5-7-14/h3-7,15-16,18H,2,8-13H2,1H3
InChIKey
ZGJOXLCSIYUFJN-UHFFFAOYSA-N
Compound name
1-[3-(2-anilinoethyl)-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

287.19977 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.207046 170.4
[M+Na]+ 310.188988 174.1
[M-H]- 286.192494 172.4
[M+NH4]+ 305.233593 186.1
[M+K]+ 326.162928 169.8
[M+H-H2O]+ 270.197030 161.3
[M+HCOO]- 332.197971 186.1
[M+CH3COO]- 346.213621 204.9
[M+Na-2H]- 308.174436 172.0
[M]+ 287.19922142 167.3
[M]- 287.20031858 167.3
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.