CID 128047

Pyrocatechol, 4-((4-(2-pyrimidinyl)-1-piperazinyl)methyl)-, hydrochloride, hydrate (2:4:1)

Structural Information

Molecular Formula
C15H18N4O2
SMILES
C1CN(CCN1CC2=CC(=C(C=C2)O)O)C3=NC=CC=N3
InChI
InChI=1S/C15H18N4O2/c20-13-3-2-12(10-14(13)21)11-18-6-8-19(9-7-18)15-16-4-1-5-17-15/h1-5,10,20-21H,6-9,11H2
InChIKey
KASPTNXQKINYTJ-UHFFFAOYSA-N
Compound name
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

286.14297 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.15025 169.1
[M+Na]+ 309.13219 183.2
[M+NH4]+ 304.17679 175.3
[M+K]+ 325.10613 176.6
[M-H]- 285.13569 172.2
[M+Na-2H]- 307.11764 177.2
[M]+ 286.14242 171.8
[M]- 286.14352 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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