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

15
Patents

318.11914 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12642 170.3
[M+Na]+ 341.10836 175.3
[M-H]- 317.11186 168.8
[M+NH4]+ 336.15296 183.5
[M+K]+ 357.08230 172.4
[M+H-H2O]+ 301.11640 160.4
[M+HCOO]- 363.11734 188.9
[M+CH3COO]- 377.13299 210.2
[M+Na-2H]- 339.09381 171.3
[M]+ 318.11859 167.2
[M]- 318.11969 167.2
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.