CID 198995

3601-86-3

Structural Information

Molecular Formula
C15H18N4O
SMILES
COC1=CC=C(C=C1)N2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C15H18N4O/c1-20-14-5-3-13(4-6-14)18-9-11-19(12-10-18)15-16-7-2-8-17-15/h2-8H,9-12H2,1H3
InChIKey
MPBJZRJBGUVTBE-UHFFFAOYSA-N
Compound name
2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

270.14807 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.15535 165.3
[M+Na]+ 293.13729 171.5
[M-H]- 269.14079 168.6
[M+NH4]+ 288.18189 175.2
[M+K]+ 309.11123 166.5
[M+H-H2O]+ 253.14533 153.0
[M+HCOO]- 315.14627 180.8
[M+CH3COO]- 329.16192 174.6
[M+Na-2H]- 291.12274 170.7
[M]+ 270.14752 161.7
[M]- 270.14862 161.7
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.