CID 3070531

Brn 5089754

Structural Information

Molecular Formula
C17H19FO3
SMILES
CC1=C(C2(CCCCC2)OC1=O)C(C3=CC=C(C=C3)F)O
InChI
InChI=1S/C17H19FO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3
InChIKey
OHXGBASYDCAVGR-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13184 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13912 166.3
[M+Na]+ 313.12106 172.9
[M-H]- 289.12456 173.0
[M+NH4]+ 308.16566 183.8
[M+K]+ 329.09500 169.8
[M+H-H2O]+ 273.12910 159.2
[M+HCOO]- 335.13004 182.4
[M+CH3COO]- 349.14569 197.9
[M+Na-2H]- 311.10651 166.8
[M]+ 290.13129 161.9
[M]- 290.13239 161.9
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.