CID 6438281

3-(3-(2,6-dichlorophenyl)allyl)-8-propionyl-3,8-diazabicyclo(3.2.1)octane hydrochloride

Structural Information

Molecular Formula
C18H22Cl2N2O
SMILES
CCC(=O)N1C2CCC1CN(C2)C/C=C/C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H22Cl2N2O/c1-2-18(23)22-13-8-9-14(22)12-21(11-13)10-4-5-15-16(19)6-3-7-17(15)20/h3-7,13-14H,2,8-12H2,1H3/b5-4+
InChIKey
ZLIQCXFEIGHQOG-SNAWJCMRSA-N
Compound name
1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-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

352.11093 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11821 185.9
[M+Na]+ 375.10015 193.4
[M-H]- 351.10365 187.5
[M+NH4]+ 370.14475 201.2
[M+K]+ 391.07409 185.5
[M+H-H2O]+ 335.10819 178.2
[M+HCOO]- 397.10913 190.6
[M+CH3COO]- 411.12478 211.7
[M+Na-2H]- 373.08560 183.4
[M]+ 352.11038 186.9
[M]- 352.11148 186.9
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.