CID 6454328

1,2-benzenediol, 4-(1-(2-phenylethyl)-3-piperidinyl)-, (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

1
Patents

297.17288 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.180156 172.0
[M+Na]+ 320.162098 176.4
[M-H]- 296.165604 176.8
[M+NH4]+ 315.206703 183.9
[M+K]+ 336.136038 170.5
[M+H-H2O]+ 280.170140 162.6
[M+HCOO]- 342.171081 187.7
[M+CH3COO]- 356.186731 181.0
[M+Na-2H]- 318.147546 173.8
[M]+ 297.17233142 166.6
[M]- 297.17342858 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