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

literature stripe

Patent stripe

patents stripe