CID 513507

1-(3,4-dihydroxy-5-methoxy-tetrahydro-furan-2-ylmethyl)-5-methyl-2-methylsulfanyl-1h-pyrimidin-4-one

Structural Information

Molecular Formula
C12H18N2O5S
SMILES
CC1=CN(C(=NC1=O)SC)CC2C(C(C(O2)OC)O)O
InChI
InChI=1S/C12H18N2O5S/c1-6-4-14(12(20-3)13-10(6)17)5-7-8(15)9(16)11(18-2)19-7/h4,7-9,11,15-16H,5H2,1-3H3
InChIKey
ZZHKZXCPHCTAEX-UHFFFAOYSA-N
Compound name
1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-5-methyl-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.09363 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10091 166.1
[M+Na]+ 325.08285 175.9
[M-H]- 301.08635 169.4
[M+NH4]+ 320.12745 179.1
[M+K]+ 341.05679 173.3
[M+H-H2O]+ 285.09089 159.7
[M+HCOO]- 347.09183 178.7
[M+CH3COO]- 361.10748 198.0
[M+Na-2H]- 323.06830 163.8
[M]+ 302.09308 171.5
[M]- 302.09418 171.5
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.