CID 56946

Brn 5578477

Structural Information

Molecular Formula
C12H17N3O2S
SMILES
COC(=O)CSC1=NC=NC(=C1)N2CCCCC2
InChI
InChI=1S/C12H17N3O2S/c1-17-12(16)8-18-11-7-10(13-9-14-11)15-5-3-2-4-6-15/h7,9H,2-6,8H2,1H3
InChIKey
XPUWRMOAGWTSMX-UHFFFAOYSA-N
Compound name
methyl 2-(6-piperidin-1-ylpyrimidin-4-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.10416 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11144 159.9
[M+Na]+ 290.09338 165.6
[M-H]- 266.09688 161.6
[M+NH4]+ 285.13798 172.4
[M+K]+ 306.06732 162.2
[M+H-H2O]+ 250.10142 150.6
[M+HCOO]- 312.10236 171.3
[M+CH3COO]- 326.11801 193.5
[M+Na-2H]- 288.07883 161.3
[M]+ 267.10361 159.6
[M]- 267.10471 159.6
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.