CID 10947895

N-methylparoxetine

Structural Information

Molecular Formula
C20H22FNO3
SMILES
CN1CC[C@H]([C@@H](C1)COC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1
InChIKey
MOJZPKOBKCXNKG-YJBOKZPZSA-N
Compound name
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

343.1584 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16568 181.3
[M+Na]+ 366.14762 187.6
[M-H]- 342.15112 189.8
[M+NH4]+ 361.19222 193.0
[M+K]+ 382.12156 185.0
[M+H-H2O]+ 326.15566 171.3
[M+HCOO]- 388.15660 196.0
[M+CH3COO]- 402.17225 191.3
[M+Na-2H]- 364.13307 182.0
[M]+ 343.15785 180.0
[M]- 343.15895 180.0
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

patents stripe