CID 452277

4'-cyanothymidine

Structural Information

Molecular Formula
C11H13N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(CO)C#N)O
InChI
InChI=1S/C11H13N3O5/c1-6-3-14(10(18)13-9(6)17)8-2-7(16)11(4-12,5-15)19-8/h3,7-8,15-16H,2,5H2,1H3,(H,13,17,18)/t7-,8+,11+/m0/s1
InChIKey
LOOAUVYUIGMRGU-VAOFZXAKSA-N
Compound name
(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

267.0855 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09278 153.8
[M+Na]+ 290.07472 165.3
[M-H]- 266.07822 154.6
[M+NH4]+ 285.11932 166.6
[M+K]+ 306.04866 161.6
[M+H-H2O]+ 250.08276 140.8
[M+HCOO]- 312.08370 167.1
[M+CH3COO]- 326.09935 199.6
[M+Na-2H]- 288.06017 156.2
[M]+ 267.08495 148.6
[M]- 267.08605 148.6
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