CID 452583

122567-97-9

Structural Information

Molecular Formula
C17H16N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2O5/c1-11-9-19(17(22)18-15(11)20)14-8-7-13(24-14)10-23-16(21)12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3,(H,18,20,22)/t13-,14+/m0/s1
InChIKey
BKZQWZPYZIYYAQ-UONOGXRCSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

328.10593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11321 172.7
[M+Na]+ 351.09515 181.5
[M-H]- 327.09865 180.1
[M+NH4]+ 346.13975 183.4
[M+K]+ 367.06909 178.2
[M+H-H2O]+ 311.10319 163.5
[M+HCOO]- 373.10413 192.2
[M+CH3COO]- 387.11978 203.6
[M+Na-2H]- 349.08060 174.1
[M]+ 328.10538 175.2
[M]- 328.10648 175.2
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

patents stripe