CID 3021601

Brn 5561854

Structural Information

Molecular Formula
C17H29N3S
SMILES
CC1=CC(=NC(=N1)SCCCCCCN2CCCCC2)C
InChI
InChI=1S/C17H29N3S/c1-15-14-16(2)19-17(18-15)21-13-9-4-3-6-10-20-11-7-5-8-12-20/h14H,3-13H2,1-2H3
InChIKey
GUFGDCZFJUEKCL-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-(6-piperidin-1-ylhexylsulfanyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.20822 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.21550 175.1
[M+Na]+ 330.19744 179.7
[M-H]- 306.20094 176.1
[M+NH4]+ 325.24204 186.5
[M+K]+ 346.17138 174.2
[M+H-H2O]+ 290.20548 165.1
[M+HCOO]- 352.20642 185.2
[M+CH3COO]- 366.22207 206.0
[M+Na-2H]- 328.18289 174.1
[M]+ 307.20767 175.4
[M]- 307.20877 175.4
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.