CID 5864745

Nsc684701

Structural Information

Molecular Formula
C18H15N2O5
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)C2=[N+](NOC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C18H14N2O5/c1-24-16-11-12(7-9-14(16)21)8-10-15(22)17-18(23)25-19-20(17)13-5-3-2-4-6-13/h2-11H,1H3,(H-,19,21,22,23)/p+1
InChIKey
BDAXXNKGVIXEIP-UHFFFAOYSA-O
Compound name
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.09808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10536 179.7
[M+Na]+ 362.08730 188.0
[M-H]- 338.09080 186.2
[M+NH4]+ 357.13190 188.8
[M+K]+ 378.06124 178.0
[M+H-H2O]+ 322.09534 173.0
[M+HCOO]- 384.09628 198.2
[M+CH3COO]- 398.11193 196.5
[M+Na-2H]- 360.07275 183.6
[M]+ 339.09753 180.6
[M]- 339.09863 180.6
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.