CID 18484

Azabuperone

Structural Information

Molecular Formula
C17H23FN2O
SMILES
C1CC2CN(CCN2C1)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2
InChIKey
PQLYZHNINGGVMB-UHFFFAOYSA-N
Compound name
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

36
Patents

290.17944 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.186716 170.6
[M+Na]+ 313.168658 174.8
[M-H]- 289.172164 172.5
[M+NH4]+ 308.213263 185.6
[M+K]+ 329.142598 170.0
[M+H-H2O]+ 273.176700 160.3
[M+HCOO]- 335.177641 184.3
[M+CH3COO]- 349.193291 202.2
[M+Na-2H]- 311.154106 169.7
[M]+ 290.17889142 165.1
[M]- 290.17998858 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe