CID 172931278

Fluvoxamine metabolite c1

Structural Information

Molecular Formula

C₁₂H₁₈F₃NO₃

SMILES

C1CC(CCC1/C(=N/O)/CCCC(=O)O)C(F)(F)F

InChI

InChI=1S/C12H18F3NO3/c13-12(14,15)9-6-4-8(5-7-9)10(16-19)2-1-3-11(17)18/h8-9,19H,1-7H2,(H,17,18)/b16-10+

InChIKey

XEUNSHBIYDTFOL-MHWRWJLKSA-N

Compound name

(5E)-5-hydroxyimino-5-[4-(trifluoromethyl)cyclohexyl]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 281.12387 Da
Monoisotopic Mass: 2.5
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]+	282.131146	161.8
[M+Na]+	304.113088	165.1
[M-H]-	280.116594	158.7
[M+NH4]+	299.157693	176.2
[M+K]+	320.087028	162.7
[M+H-H2O]+	264.121130	153.3
[M+HCOO]-	326.122071	174.8
[M+CH3COO]-	340.137721	198.4
[M+Na-2H]-	302.098536	161.2
[M]+	281.12332142	153.6
[M]-	281.12441858	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.