CID 46781621

Lep9ga88hk

Structural Information

Molecular Formula
C19H22FNO3
SMILES
COC1=C(C=C(C=C1)OC[C@@H]2CNCC[C@H]2C3=CC=C(C=C3)F)O
InChI
InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3/t14-,17-/m0/s1
InChIKey
HEJVUVGUVCOISV-YOEHRIQHSA-N
Compound name
5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

331.1584 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16568 178.5
[M+Na]+ 354.14762 183.7
[M-H]- 330.15112 182.2
[M+NH4]+ 349.19222 189.2
[M+K]+ 370.12156 178.0
[M+H-H2O]+ 314.15566 168.0
[M+HCOO]- 376.15660 193.3
[M+CH3COO]- 390.17225 205.2
[M+Na-2H]- 352.13307 178.9
[M]+ 331.15785 173.9
[M]- 331.15895 173.9
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