CID 453657

4'-cyano-2'-deoxycytidine

Structural Information

Molecular Formula
C10H12N4O4
SMILES
C1[C@@H]([C@](O[C@H]1N2C=CC(=NC2=O)N)(CO)C#N)O
InChI
InChI=1S/C10H12N4O4/c11-4-10(5-15)6(16)3-8(18-10)14-2-1-7(12)13-9(14)17/h1-2,6,8,15-16H,3,5H2,(H2,12,13,17)/t6-,8+,10+/m0/s1
InChIKey
WOFZQOCKSAPKFH-SKWCMTHISA-N
Compound name
(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

252.08586 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09314 151.4
[M+Na]+ 275.07508 161.9
[M-H]- 251.07858 152.6
[M+NH4]+ 270.11968 164.6
[M+K]+ 291.04902 158.8
[M+H-H2O]+ 235.08312 137.6
[M+HCOO]- 297.08406 166.3
[M+CH3COO]- 311.09971 200.5
[M+Na-2H]- 273.06053 154.6
[M]+ 252.08531 144.9
[M]- 252.08641 144.9
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.