CID 95162030

Fluvoxamine metabolite d

Structural Information

Molecular Formula
C16H19F3N2O4
SMILES
CC(=O)NCCO/N=C(/CCCC(=O)O)\C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C16H19F3N2O4/c1-11(22)20-9-10-25-21-14(3-2-4-15(23)24)12-5-7-13(8-6-12)16(17,18)19/h5-8H,2-4,9-10H2,1H3,(H,20,22)(H,23,24)/b21-14-
InChIKey
AKWQMVCHHIIRDB-STZFKDTASA-N
Compound name
(5Z)-5-(2-acetamidoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

360.1297 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13698 180.7
[M+Na]+ 383.11892 184.7
[M-H]- 359.12242 179.4
[M+NH4]+ 378.16352 192.3
[M+K]+ 399.09286 182.3
[M+H-H2O]+ 343.12696 170.4
[M+HCOO]- 405.12790 198.6
[M+CH3COO]- 419.14355 218.2
[M+Na-2H]- 381.10437 180.7
[M]+ 360.12915 179.3
[M]- 360.13025 179.3
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.