CID 452962

3'-azido-5'-isocyano-3',5'-dideoxythymidine

Structural Information

Molecular Formula
C11H12N6O3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C[N+]#[C-])N=[N+]=[N-]
InChI
InChI=1S/C11H12N6O3/c1-6-5-17(11(19)14-10(6)18)9-3-7(15-16-12)8(20-9)4-13-2/h5,7-9H,3-4H2,1H3,(H,14,18,19)/t7-,8+,9+/m0/s1
InChIKey
NRUVIUMKFMNFFI-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5R)-4-azido-5-(isocyanomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

276.09708 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10436 170.6
[M+Na]+ 299.08630 178.4
[M-H]- 275.08980 173.5
[M+NH4]+ 294.13090 180.5
[M+K]+ 315.06024 166.2
[M+H-H2O]+ 259.09434 162.9
[M+HCOO]- 321.09528 189.6
[M+CH3COO]- 335.11093 200.3
[M+Na-2H]- 297.07175 176.7
[M]+ 276.09653 159.2
[M]- 276.09763 159.2
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