CID 3005952

1-(beta-d-arabinofuranosyl)-5-ethyl-2-thiocfytosine

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CCC1=CN(C(=S)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C11H17N3O4S/c1-2-5-3-14(11(19)13-9(5)12)10-8(17)7(16)6(4-15)18-10/h3,6-8,10,15-17H,2,4H2,1H3,(H2,12,13,19)/t6-,7-,8+,10-/m1/s1
InChIKey
CTGQBRQKAMPWIP-BDNRQGISSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

287.09396 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10124 164.5
[M+Na]+ 310.08318 173.5
[M-H]- 286.08668 166.0
[M+NH4]+ 305.12778 176.8
[M+K]+ 326.05712 169.1
[M+H-H2O]+ 270.09122 158.1
[M+HCOO]- 332.09216 175.9
[M+CH3COO]- 346.10781 195.5
[M+Na-2H]- 308.06863 161.6
[M]+ 287.09341 164.6
[M]- 287.09451 164.6
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

patents stripe