CID 6450947

3-(3-oxo-1-propenyl)-3'-azido-3'-deoxythymidine

Structural Information

Molecular Formula
C13H15N5O5
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C13H15N5O5/c1-8-6-18(13(22)17(12(8)21)3-2-4-19)11-5-9(15-16-14)10(7-20)23-11/h2-4,6,9-11,20H,5,7H2,1H3/b3-2+/t9-,10+,11+/m0/s1
InChIKey
CFFCZKKWUJQDFW-LZDJJOMISA-N
Compound name
(E)-3-[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

321.10733 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11461 171.8
[M+Na]+ 344.09655 180.2
[M-H]- 320.10005 178.8
[M+NH4]+ 339.14115 183.5
[M+K]+ 360.07049 172.6
[M+H-H2O]+ 304.10459 167.4
[M+HCOO]- 366.10553 197.4
[M+CH3COO]- 380.12118 206.3
[M+Na-2H]- 342.08200 177.3
[M]+ 321.10678 172.0
[M]- 321.10788 172.0
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