CID 198994

3601-85-2

Structural Information

Molecular Formula
C17H22N4O2
SMILES
COC1=C(C=C(C=C1)CN2CCN(CC2)C3=NC=CC=N3)OC
InChI
InChI=1S/C17H22N4O2/c1-22-15-5-4-14(12-16(15)23-2)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3
InChIKey
XTIGUNWMAYOKFN-UHFFFAOYSA-N
Compound name
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1743 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18158 177.6
[M+Na]+ 337.16352 183.6
[M-H]- 313.16702 180.9
[M+NH4]+ 332.20812 185.8
[M+K]+ 353.13746 178.8
[M+H-H2O]+ 297.17156 164.9
[M+HCOO]- 359.17250 192.5
[M+CH3COO]- 373.18815 186.1
[M+Na-2H]- 335.14897 181.1
[M]+ 314.17375 176.4
[M]- 314.17485 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.