CID 6450925

(e)-5-(2-carbomethoxyvinyl)-6-aza-2'-deoxyuridine

Structural Information

Molecular Formula
C12H15N3O7
SMILES
COC(=O)/C=C/C1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C12H15N3O7/c1-21-10(18)3-2-6-11(19)13-12(20)15(14-6)9-4-7(17)8(5-16)22-9/h2-3,7-9,16-17H,4-5H2,1H3,(H,13,19,20)/b3-2+/t7-,8+,9+/m0/s1
InChIKey
YJLYYJQICHEART-NSVNRLROSA-N
Compound name
methyl (E)-3-[2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dioxo-1,2,4-triazin-6-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.091 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09828 166.8
[M+Na]+ 336.08022 175.2
[M-H]- 312.08372 167.1
[M+NH4]+ 331.12482 175.8
[M+K]+ 352.05416 172.6
[M+H-H2O]+ 296.08826 158.9
[M+HCOO]- 358.08920 181.2
[M+CH3COO]- 372.10485 196.3
[M+Na-2H]- 334.06567 166.2
[M]+ 313.09045 168.1
[M]- 313.09155 168.1
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.