CID 26564

Butyrophenone, 4'-fluoro-4-(3a,4,7,7a-tetrahydro-4,7-ethanoisoindolin-2-yl)-, hydrochloride

Structural Information

Molecular Formula
C20H23FNO
SMILES
C1CC2C=CC1C3C2C=[N+](C3)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H23FNO/c21-17-9-7-16(8-10-17)20(23)2-1-11-22-12-18-14-3-4-15(6-5-14)19(18)13-22/h3-4,7-10,12,14-15,18-19H,1-2,5-6,11,13H2/q+1
InChIKey
PCJHZZHLUJRZJR-UHFFFAOYSA-N
Compound name
4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17636 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.18364 173.4
[M+Na]+ 335.16558 176.9
[M-H]- 311.16908 173.2
[M+NH4]+ 330.21018 192.3
[M+K]+ 351.13952 165.9
[M+H-H2O]+ 295.17362 167.0
[M+HCOO]- 357.17456 182.8
[M+CH3COO]- 371.19021 205.9
[M+Na-2H]- 333.15103 179.6
[M]+ 312.17581 172.8
[M]- 312.17691 172.8
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.