CID 135541347

Schembl13754968

Structural Information

Molecular Formula
C17H15N3O3
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)/C=C(/C3=CC(=O)NO3)\O
InChI
InChI=1S/C17H15N3O3/c21-15(16-10-17(22)20-23-16)9-14-8-13(18-11-19-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,21H,6-7H2,(H,20,22)/b15-9-
InChIKey
BMEDPPFCWUEITC-DHDCSXOGSA-N
Compound name
5-[(Z)-1-hydroxy-2-[6-(2-phenylethyl)pyrimidin-4-yl]ethenyl]-1,2-oxazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

309.11133 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11861 171.0
[M+Na]+ 332.10055 178.6
[M-H]- 308.10405 175.2
[M+NH4]+ 327.14515 180.0
[M+K]+ 348.07449 173.2
[M+H-H2O]+ 292.10859 160.9
[M+HCOO]- 354.10953 188.4
[M+CH3COO]- 368.12518 180.8
[M+Na-2H]- 330.08600 174.1
[M]+ 309.11078 170.6
[M]- 309.11188 170.6
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.