CID 6454328

4-(1-(2-phenylethyl)-3-piperidinyl)-1,2-benzenediol (e)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C19H23NO2
SMILES
C1CC(CN(C1)CCC2=CC=CC=C2)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H23NO2/c21-18-9-8-16(13-19(18)22)17-7-4-11-20(14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17,21-22H,4,7,10-12,14H2
InChIKey
FZCFEVBBIDZXLO-UHFFFAOYSA-N
Compound name
4-[1-(2-phenylethyl)piperidin-3-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

297.17288 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 172.0
[M+Na]+ 320.16210 176.4
[M-H]- 296.16560 176.8
[M+NH4]+ 315.20670 183.9
[M+K]+ 336.13604 170.5
[M+H-H2O]+ 280.17014 162.6
[M+HCOO]- 342.17108 187.7
[M+CH3COO]- 356.18673 181.0
[M+Na-2H]- 318.14755 173.8
[M]+ 297.17233 166.6
[M]- 297.17343 166.6
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

patents stripe