CID 188942

Ngd 94-1

Structural Information

Molecular Formula
C18H20N6
SMILES
C1CN(CCN1CC2=CN=C(N2)C3=CC=CC=C3)C4=NC=CC=N4
InChI
InChI=1S/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)
InChIKey
OTVQCHUIPJYASM-UHFFFAOYSA-N
Compound name
2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

59
Patents

320.17496 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.182236 177.7
[M+Na]+ 343.164178 183.4
[M-H]- 319.167684 180.2
[M+NH4]+ 338.208783 183.4
[M+K]+ 359.138118 175.2
[M+H-H2O]+ 303.172220 163.6
[M+HCOO]- 365.173161 189.7
[M+CH3COO]- 379.188811 184.8
[M+Na-2H]- 341.149626 180.0
[M]+ 320.17441142 171.1
[M]- 320.17550858 171.1
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