CID 3005948

2'-deoxy-5-ethyl-2-thiocytidine

Structural Information

Molecular Formula
C11H17N3O3S
SMILES
CCC1=CN(C(=S)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C11H17N3O3S/c1-2-6-4-14(11(18)13-10(6)12)9-3-7(16)8(5-15)17-9/h4,7-9,15-16H,2-3,5H2,1H3,(H2,12,13,18)/t7-,8+,9+/m0/s1
InChIKey
KBLNNRVGGYWQCN-DJLDLDEBSA-N
Compound name
4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

271.09906 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10634 161.0
[M+Na]+ 294.08828 170.0
[M-H]- 270.09178 163.5
[M+NH4]+ 289.13288 174.6
[M+K]+ 310.06222 165.8
[M+H-H2O]+ 254.09632 154.3
[M+HCOO]- 316.09726 173.9
[M+CH3COO]- 330.11291 193.9
[M+Na-2H]- 292.07373 159.0
[M]+ 271.09851 161.1
[M]- 271.09961 161.1
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