CID 16727509

Cis-2-hydroxymethyl-5-(n,n-dimethylamino-methylene cytosin-1'-yl)-1,3-oxathiolane

Structural Information

Molecular Formula
C11H18N4O3S
SMILES
CN(C)/C=N/C1C=CN(C(=O)N1)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C11H18N4O3S/c1-14(2)7-12-8-3-4-15(11(17)13-8)9-6-19-10(5-16)18-9/h3-4,7-10,16H,5-6H2,1-2H3,(H,13,17)/b12-7+/t8?,9-,10+/m1/s1
InChIKey
LQEKKLFROANEOX-YOZNMQLESA-N
Compound name
N'-[3-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.10995 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.117226 165.1
[M+Na]+ 309.099168 170.2
[M-H]- 285.102674 169.4
[M+NH4]+ 304.143773 178.4
[M+K]+ 325.073108 168.6
[M+H-H2O]+ 269.107210 157.1
[M+HCOO]- 331.108151 178.9
[M+CH3COO]- 345.123801 201.9
[M+Na-2H]- 307.084616 164.2
[M]+ 286.10940142 164.1
[M]- 286.11049858 164.1
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.