CID 488459

2(1h)-pyrimidinone, 1-[2,5-dihydro-5-(hydroxymethyl)-2-furanyl]-4-(ethylthio)-5-methyl-

Structural Information

Molecular Formula
C12H16N2O3S
SMILES
CCSC1=NC(=O)N(C=C1C)[C@H]2C=C[C@H](O2)CO
InChI
InChI=1S/C12H16N2O3S/c1-3-18-11-8(2)6-14(12(16)13-11)10-5-4-9(7-15)17-10/h4-6,9-10,15H,3,7H2,1-2H3/t9-,10+/m0/s1
InChIKey
UMQUXLLNLDBLLY-VHSXEESVSA-N
Compound name
4-ethylsulfanyl-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.08817 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09545 158.6
[M+Na]+ 291.07739 168.9
[M-H]- 267.08089 163.1
[M+NH4]+ 286.12199 173.6
[M+K]+ 307.05133 165.8
[M+H-H2O]+ 251.08543 151.8
[M+HCOO]- 313.08637 174.0
[M+CH3COO]- 327.10202 192.9
[M+Na-2H]- 289.06284 158.5
[M]+ 268.08762 163.6
[M]- 268.08872 163.6
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.