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

literature stripe

Patent stripe

patents stripe