CID 3070959

1,2-benzenediol, 4-(2-(4-(2-hydroxyethyl)-1-piperazinyl)-2-(4-methylphenyl)ethyl)-, dihydrobromide

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CC1=CC=C(C=C1)C(CC2=CC(=C(C=C2)O)O)N3CCN(CC3)CCO
InChI
InChI=1S/C21H28N2O3/c1-16-2-5-18(6-3-16)19(14-17-4-7-20(25)21(26)15-17)23-10-8-22(9-11-23)12-13-24/h2-7,15,19,24-26H,8-14H2,1H3
InChIKey
SVNAEACDBILMLH-UHFFFAOYSA-N
Compound name
4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

356.21 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.217276 188.7
[M+Na]+ 379.199218 192.1
[M-H]- 355.202724 190.8
[M+NH4]+ 374.243823 196.2
[M+K]+ 395.173158 186.1
[M+H-H2O]+ 339.207260 178.5
[M+HCOO]- 401.208201 200.0
[M+CH3COO]- 415.223851 209.9
[M+Na-2H]- 377.184666 187.3
[M]+ 356.20945142 184.0
[M]- 356.21054858 184.0
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