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

literature stripe

Patent stripe

patents stripe