CID 138596696

2170746-95-7

Structural Information

Molecular Formula
C17H24N4O3S
SMILES
CCOC(=O)C1=CN=C(N=C1N2CC(=O)NCC23CCCCC3)SC
InChI
InChI=1S/C17H24N4O3S/c1-3-24-15(23)12-9-18-16(25-2)20-14(12)21-10-13(22)19-11-17(21)7-5-4-6-8-17/h9H,3-8,10-11H2,1-2H3,(H,19,22)
InChIKey
BEJVKNKQDAKPCR-UHFFFAOYSA-N
Compound name
ethyl 2-methylsulfanyl-4-(3-oxo-1,4-diazaspiro[5.5]undecan-1-yl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

364.15692 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16420 185.8
[M+Na]+ 387.14614 190.4
[M-H]- 363.14964 186.3
[M+NH4]+ 382.19074 194.4
[M+K]+ 403.12008 185.3
[M+H-H2O]+ 347.15418 175.8
[M+HCOO]- 409.15512 190.2
[M+CH3COO]- 423.17077 209.5
[M+Na-2H]- 385.13159 184.9
[M]+ 364.15637 181.8
[M]- 364.15747 181.8
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

patents stripe