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]+ 287.11723 165.1
[M+Na]+ 309.09917 170.2
[M-H]- 285.10267 169.4
[M+NH4]+ 304.14377 178.4
[M+K]+ 325.07311 168.6
[M+H-H2O]+ 269.10721 157.1
[M+HCOO]- 331.10815 178.9
[M+CH3COO]- 345.12380 201.9
[M+Na-2H]- 307.08462 164.2
[M]+ 286.10940 164.1
[M]- 286.11050 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.