CID 26562

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

Structural Information

Molecular Formula
C19H21FNO
SMILES
C1C2C=CC1C3C2C[N+](=C3)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H21FNO/c20-16-7-5-13(6-8-16)19(22)2-1-9-21-11-17-14-3-4-15(10-14)18(17)12-21/h3-8,11,14-15,17-18H,1-2,9-10,12H2/q+1
InChIKey
AVPUKOHPBYCVPC-UHFFFAOYSA-N
Compound name
4-(4-azoniatricyclo[5.2.1.02,6]deca-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

298.1607 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16798 175.9
[M+Na]+ 321.14992 183.2
[M-H]- 297.15342 181.0
[M+NH4]+ 316.19452 197.3
[M+K]+ 337.12386 172.6
[M+H-H2O]+ 281.15796 171.6
[M+HCOO]- 343.15890 194.1
[M+CH3COO]- 357.17455 198.8
[M+Na-2H]- 319.13537 175.9
[M]+ 298.16015 175.3
[M]- 298.16125 175.3
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.