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

4
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

literature stripe

Patent stripe

patents stripe