CID 19210

P-cresol, 2-methoxy-alpha-(4-(2-pyrimidinyl)-1-piperazinyl)-, hydrochloride, hydrate (2:4:1)

Structural Information

Molecular Formula
C16H20N4O2
SMILES
COC1=C(C=CC(=C1)CN2CCN(CC2)C3=NC=CC=N3)O
InChI
InChI=1S/C16H20N4O2/c1-22-15-11-13(3-4-14(15)21)12-19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3
InChIKey
VLQNSOKWHDBAPL-UHFFFAOYSA-N
Compound name
2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

300.15863 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 173.5
[M+Na]+ 323.14785 179.6
[M-H]- 299.15135 175.7
[M+NH4]+ 318.19245 181.7
[M+K]+ 339.12179 174.1
[M+H-H2O]+ 283.15589 161.5
[M+HCOO]- 345.15683 187.4
[M+CH3COO]- 359.17248 181.9
[M+Na-2H]- 321.13330 177.2
[M]+ 300.15808 170.2
[M]- 300.15918 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.