CID 451965

3'-cyanomethyl-3'-deoxythymidine

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CC#N
InChI
InChI=1S/C12H15N3O4/c1-7-5-15(12(18)14-11(7)17)10-4-8(2-3-13)9(6-16)19-10/h5,8-10,16H,2,4,6H2,1H3,(H,14,17,18)/t8-,9+,10+/m0/s1
InChIKey
LFZKLZXNGCWJFS-IVZWLZJFSA-N
Compound name
2-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.10626 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 155.1
[M+Na]+ 288.09548 165.8
[M-H]- 264.09898 156.5
[M+NH4]+ 283.14008 166.8
[M+K]+ 304.06942 162.1
[M+H-H2O]+ 248.10352 140.9
[M+HCOO]- 310.10446 169.2
[M+CH3COO]- 324.12011 202.6
[M+Na-2H]- 286.08093 156.0
[M]+ 265.10571 150.1
[M]- 265.10681 150.1
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.