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]+ 255.07979 155.3
[M+Na]+ 277.06173 162.8
[M-H]- 253.06523 156.3
[M+NH4]+ 272.10633 170.2
[M+K]+ 293.03567 160.4
[M+H-H2O]+ 237.06977 147.6
[M+HCOO]- 299.07071 170.4
[M+CH3COO]- 313.08636 192.9
[M+Na-2H]- 275.04718 156.4
[M]+ 254.07196 161.0
[M]- 254.07306 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.