CID 455432

Chembl1196047

Structural Information

Molecular Formula
C18H24N4O
SMILES
CC1=CC(=CC(=C1OC)C)CN2CCN(CC2)C3=NC=CC=N3
InChI
InChI=1S/C18H24N4O/c1-14-11-16(12-15(2)17(14)23-3)13-21-7-9-22(10-8-21)18-19-5-4-6-20-18/h4-6,11-12H,7-10,13H2,1-3H3
InChIKey
KGVPRWQDIPVVFT-UHFFFAOYSA-N
Compound name
2-[4-[(4-methoxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.195 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.20228 179.9
[M+Na]+ 335.18422 186.6
[M-H]- 311.18772 183.4
[M+NH4]+ 330.22882 188.7
[M+K]+ 351.15816 180.9
[M+H-H2O]+ 295.19226 167.4
[M+HCOO]- 357.19320 194.3
[M+CH3COO]- 371.20885 188.5
[M+Na-2H]- 333.16967 182.0
[M]+ 312.19445 178.1
[M]- 312.19555 178.1
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.