CID 11587992

Schembl14529100

Structural Information

Molecular Formula
C18H29N5O
SMILES
C[C@H]1CN(CCN1)C2(CCN(CC2)C(=O)C3=C(N=CN=C3C)C)C
InChI
InChI=1S/C18H29N5O/c1-13-11-23(10-7-19-13)18(4)5-8-22(9-6-18)17(24)16-14(2)20-12-21-15(16)3/h12-13,19H,5-11H2,1-4H3/t13-/m0/s1
InChIKey
JBIGWLFHMIEHKP-ZDUSSCGKSA-N
Compound name
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

331.2372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.24448 187.7
[M+Na]+ 354.22642 192.2
[M-H]- 330.22992 188.0
[M+NH4]+ 349.27102 195.5
[M+K]+ 370.20036 186.6
[M+H-H2O]+ 314.23446 175.6
[M+HCOO]- 376.23540 194.4
[M+CH3COO]- 390.25105 193.8
[M+Na-2H]- 352.21187 186.3
[M]+ 331.23665 179.6
[M]- 331.23775 179.6
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.