CID 452897

1-(2ohetome)-6(mes)t

Structural Information

Molecular Formula
C9H14N2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC
InChI
InChI=1S/C9H14N2O4S/c1-6-7(13)10-9(14)11(8(6)16-2)5-15-4-3-12/h12H,3-5H2,1-2H3,(H,10,13,14)
InChIKey
RCMQIVZCCPUJFH-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-methylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.06743 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07471 150.2
[M+Na]+ 269.05665 160.4
[M-H]- 245.06015 149.4
[M+NH4]+ 264.10125 164.8
[M+K]+ 285.03059 156.1
[M+H-H2O]+ 229.06469 143.6
[M+HCOO]- 291.06563 165.0
[M+CH3COO]- 305.08128 186.9
[M+Na-2H]- 267.04210 151.4
[M]+ 246.06688 155.3
[M]- 246.06798 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.