CID 72272

3'-isocyano-3'-deoxythymidine

Structural Information

Molecular Formula
C11H13N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)[N+]#[C-]
InChI
InChI=1S/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-3-7(12-2)8(5-15)18-9/h4,7-9,15H,3,5H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1
InChIKey
NQXZOJJOKDQOHV-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

251.0906 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 156.5
[M+Na]+ 274.07982 166.6
[M-H]- 250.08332 156.8
[M+NH4]+ 269.12442 167.7
[M+K]+ 290.05376 157.8
[M+H-H2O]+ 234.08786 146.8
[M+HCOO]- 296.08880 169.9
[M+CH3COO]- 310.10445 190.2
[M+Na-2H]- 272.06527 159.4
[M]+ 251.09005 147.4
[M]- 251.09115 147.4
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.