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

1
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

patents stripe