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]+ 361.136976 180.7
[M+Na]+ 383.118918 184.7
[M-H]- 359.122424 179.4
[M+NH4]+ 378.163523 192.3
[M+K]+ 399.092858 182.3
[M+H-H2O]+ 343.126960 170.4
[M+HCOO]- 405.127901 198.6
[M+CH3COO]- 419.143551 218.2
[M+Na-2H]- 381.104366 180.7
[M]+ 360.12915142 179.3
[M]- 360.13024858 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

literature stripe

Patent stripe

No patent data available for this compound.