CID 44122682

1170787-28-6

Structural Information

Molecular Formula
C11H14N2O3S
SMILES
CCOC(=O)CC(=O)CSC1=NC=CC(=N1)C
InChI
InChI=1S/C11H14N2O3S/c1-3-16-10(15)6-9(14)7-17-11-12-5-4-8(2)13-11/h4-5H,3,6-7H2,1-2H3
InChIKey
LMIHQKJEGQDYJP-UHFFFAOYSA-N
Compound name
ethyl 4-(4-methylpyrimidin-2-yl)sulfanyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.07251 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.079786 155.3
[M+Na]+ 277.061728 162.8
[M-H]- 253.065234 156.3
[M+NH4]+ 272.106333 170.2
[M+K]+ 293.035668 160.4
[M+H-H2O]+ 237.069770 147.6
[M+HCOO]- 299.070711 170.4
[M+CH3COO]- 313.086361 192.9
[M+Na-2H]- 275.047176 156.4
[M]+ 254.07196142 161.0
[M]- 254.07305858 161.0
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.