CID 5937140

Nsc684699

Structural Information

Molecular Formula
C18H15N2O3
SMILES
CC1=CC=C(C=C1)/C=C/C(=O)C2=[N+](NOC2=O)C3=CC=CC=C3
InChI
InChI=1S/C18H14N2O3/c1-13-7-9-14(10-8-13)11-12-16(21)17-18(22)23-19-20(17)15-5-3-2-4-6-15/h2-12H,1H3/p+1/b12-11+
InChIKey
FDOOEFSONRUFMB-VAWYXSNFSA-O
Compound name
4-[(E)-3-(4-methylphenyl)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

307.10828 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11556 173.8
[M+Na]+ 330.09750 182.2
[M-H]- 306.10100 181.2
[M+NH4]+ 325.14210 184.9
[M+K]+ 346.07144 171.6
[M+H-H2O]+ 290.10554 167.0
[M+HCOO]- 352.10648 193.5
[M+CH3COO]- 366.12213 193.2
[M+Na-2H]- 328.08295 178.4
[M]+ 307.10773 173.4
[M]- 307.10883 173.4
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.