CID 3025244

Pyrocatechol, 4-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-, dihydrobromide, hydrate

Structural Information

Molecular Formula
C19H24N2O2
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H24N2O2/c1-15-4-2-3-5-17(15)21-12-10-20(11-13-21)9-8-16-6-7-18(22)19(23)14-16/h2-7,14,22-23H,8-13H2,1H3
InChIKey
URXHULTYRWLWMC-UHFFFAOYSA-N
Compound name
4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.18378 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.191056 177.4
[M+Na]+ 335.172998 182.7
[M-H]- 311.176504 181.1
[M+NH4]+ 330.217603 187.6
[M+K]+ 351.146938 176.5
[M+H-H2O]+ 295.181040 167.2
[M+HCOO]- 357.181981 191.6
[M+CH3COO]- 371.197631 185.9
[M+Na-2H]- 333.158446 178.4
[M]+ 312.18323142 172.9
[M]- 312.18432858 172.9
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

No patent data available for this compound.