CID 3070957

1-(2-(3,4-dihydroxyphenyl)-1-(4-tolyl)ethyl)-4-methylpiperazine dihydrobromide hydrate

Structural Information

Molecular Formula
C20H26N2O2
SMILES
CC1=CC=C(C=C1)C(CC2=CC(=C(C=C2)O)O)N3CCN(CC3)C
InChI
InChI=1S/C20H26N2O2/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16/h3-8,14,18,23-24H,9-13H2,1-2H3
InChIKey
VKFHISXPCGHDLQ-UHFFFAOYSA-N
Compound name
4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.19943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20671 181.4
[M+Na]+ 349.18865 185.9
[M-H]- 325.19215 185.0
[M+NH4]+ 344.23325 191.0
[M+K]+ 365.16259 180.2
[M+H-H2O]+ 309.19669 171.3
[M+HCOO]- 371.19763 194.3
[M+CH3COO]- 385.21328 207.0
[M+Na-2H]- 347.17410 180.8
[M]+ 326.19888 176.7
[M]- 326.19998 176.7
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