CID 10313784

Fluvoxamine metabolite b

Structural Information

Molecular Formula

C₁₄H₁₇F₃N₂O₃

SMILES

C1=CC(=CC=C1/C(=N\OCCN)/CCCC(=O)O)C(F)(F)F

InChI

InChI=1S/C14H17F3N2O3/c15-14(16,17)11-6-4-10(5-7-11)12(19-22-9-8-18)2-1-3-13(20)21/h4-7H,1-3,8-9,18H2,(H,20,21)/b19-12-

InChIKey

KUIZEDQDELAFQK-UNOMPAQXSA-N

Compound name

(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 318.11914 Da
Monoisotopic Mass: -0.4
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]+	319.126416	170.3
[M+Na]+	341.108358	175.3
[M-H]-	317.111864	168.8
[M+NH4]+	336.152963	183.5
[M+K]+	357.082298	172.4
[M+H-H2O]+	301.116400	160.4
[M+HCOO]-	363.117341	188.9
[M+CH3COO]-	377.132991	210.2
[M+Na-2H]-	339.093806	171.3
[M]+	318.11859142	167.2
[M]-	318.11968858	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe