CID 3032645

15997-70-3

Structural Information

Molecular Formula
C18H22FNO
SMILES
C1C=CCC2C1CN(C2)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H22FNO/c19-17-9-7-14(8-10-17)18(21)6-3-11-20-12-15-4-1-2-5-16(15)13-20/h1-2,7-10,15-16H,3-6,11-13H2
InChIKey
BFOVZDGLPSVRSW-UHFFFAOYSA-N
Compound name
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.16855 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17583 169.3
[M+Na]+ 310.15777 174.2
[M-H]- 286.16127 172.9
[M+NH4]+ 305.20237 185.9
[M+K]+ 326.13171 169.1
[M+H-H2O]+ 270.16581 160.0
[M+HCOO]- 332.16675 185.5
[M+CH3COO]- 346.18240 202.1
[M+Na-2H]- 308.14322 169.1
[M]+ 287.16800 165.2
[M]- 287.16910 165.2
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.