CID 6450925

100244-20-0

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]+ 314.098276 166.8
[M+Na]+ 336.080218 175.2
[M-H]- 312.083724 167.1
[M+NH4]+ 331.124823 175.8
[M+K]+ 352.054158 172.6
[M+H-H2O]+ 296.088260 158.9
[M+HCOO]- 358.089201 181.2
[M+CH3COO]- 372.104851 196.3
[M+Na-2H]- 334.065666 166.2
[M]+ 313.09045142 168.1
[M]- 313.09154858 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

literature stripe

Patent stripe

No patent data available for this compound.