CID 453819

3'-cyanomethylamino-3'-deoxythymidine

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NCC#N
InChI
InChI=1S/C12H16N4O4/c1-7-5-16(12(19)15-11(7)18)10-4-8(14-3-2-13)9(6-17)20-10/h5,8-10,14,17H,3-4,6H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1
InChIKey
SCFRMZNJFMJJMJ-IVZWLZJFSA-N
Compound name
2-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.11716 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 160.0
[M+Na]+ 303.10638 169.5
[M-H]- 279.10988 161.3
[M+NH4]+ 298.15098 170.7
[M+K]+ 319.08032 166.2
[M+H-H2O]+ 263.11442 145.2
[M+HCOO]- 325.11536 174.9
[M+CH3COO]- 339.13101 207.4
[M+Na-2H]- 301.09183 161.1
[M]+ 280.11661 154.2
[M]- 280.11771 154.2
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.