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
1
Annotation Hits

0
References

0
Patents

281.12387 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.13115 161.8
[M+Na]+ 304.11309 165.1
[M-H]- 280.11659 158.7
[M+NH4]+ 299.15769 176.2
[M+K]+ 320.08703 162.7
[M+H-H2O]+ 264.12113 153.3
[M+HCOO]- 326.12207 174.8
[M+CH3COO]- 340.13772 198.4
[M+Na-2H]- 302.09854 161.2
[M]+ 281.12332 153.6
[M]- 281.12442 153.6
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.