CID 3069287

(3-(6,8-dioxa-3-azabicyclo(3.2.1)oct-5-yl)phenyl)phenylmethanone hydrochloride

Structural Information

Molecular Formula
C18H17NO3
SMILES
C1C2COC(O2)(CN1)C3=CC=CC(=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H17NO3/c20-17(13-5-2-1-3-6-13)14-7-4-8-15(9-14)18-12-19-10-16(22-18)11-21-18/h1-9,16,19H,10-12H2
InChIKey
XODOTHFJFUPMSL-UHFFFAOYSA-N
Compound name
[3-(6,8-dioxa-3-azabicyclo[3.2.1]octan-5-yl)phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

295.12085 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.128126 166.8
[M+Na]+ 318.110068 172.2
[M-H]- 294.113574 173.8
[M+NH4]+ 313.154673 181.6
[M+K]+ 334.084008 169.8
[M+H-H2O]+ 278.118110 158.5
[M+HCOO]- 340.119051 180.9
[M+CH3COO]- 354.134701 177.1
[M+Na-2H]- 316.095516 172.0
[M]+ 295.12030142 164.0
[M]- 295.12139858 164.0
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.