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]+ 301.165906 173.5
[M+Na]+ 323.147848 179.6
[M-H]- 299.151354 175.7
[M+NH4]+ 318.192453 181.7
[M+K]+ 339.121788 174.1
[M+H-H2O]+ 283.155890 161.5
[M+HCOO]- 345.156831 187.4
[M+CH3COO]- 359.172481 181.9
[M+Na-2H]- 321.133296 177.2
[M]+ 300.15808142 170.2
[M]- 300.15917858 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.