CID 3070522

Brn 5089759

Structural Information

Molecular Formula

C₁₇H₁₇FO₃

SMILES

CC1=C(C2(CCCCC2)OC1=O)C(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C17H17FO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3

InChIKey

KSMBLVHLGIZQKK-UHFFFAOYSA-N

Compound name

4-(4-fluorobenzoyl)-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: 288.11618 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	289.123456	164.6
[M+Na]+	311.105398	172.0
[M-H]-	287.108904	172.8
[M+NH4]+	306.150003	182.9
[M+K]+	327.079338	169.1
[M+H-H2O]+	271.113440	157.3
[M+HCOO]-	333.114381	182.5
[M+CH3COO]-	347.130031	199.6
[M+Na-2H]-	309.090846	165.6
[M]+	288.11563142	161.3
[M]-	288.11672858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.