CID 126306

3-(2-cyanoethyl)thymidine

Structural Information

Molecular Formula
C13H17N3O5
SMILES
CC1=CN(C(=O)N(C1=O)CCC#N)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C13H17N3O5/c1-8-6-16(11-5-9(18)10(7-17)21-11)13(20)15(12(8)19)4-2-3-14/h6,9-11,17-18H,2,4-5,7H2,1H3/t9-,10+,11+/m0/s1
InChIKey
JQUAFYUNOCCDRA-HBNTYKKESA-N
Compound name
3-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

295.11682 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.124096 160.6
[M+Na]+ 318.106038 171.3
[M-H]- 294.109544 162.2
[M+NH4]+ 313.150643 171.4
[M+K]+ 334.079978 168.3
[M+H-H2O]+ 278.114080 146.4
[M+HCOO]- 340.115021 174.6
[M+CH3COO]- 354.130671 208.5
[M+Na-2H]- 316.091486 160.6
[M]+ 295.11627142 157.6
[M]- 295.11736858 157.6
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