CID 5273090

1,2,3,5-oxatriazolium, 4-[4-[3-(5-acetyl-2-furanyl)propoxy]-3,5-dimethylphenyl]-2-methyl-

Structural Information

Molecular Formula
C19H22N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC=C(O2)C(=O)C)C)C3=NO[N+](=N3)C
InChI
InChI=1S/C19H22N3O4/c1-12-10-15(19-20-22(4)26-21-19)11-13(2)18(12)24-9-5-6-16-7-8-17(25-16)14(3)23/h7-8,10-11H,5-6,9H2,1-4H3/q+1
InChIKey
PUZCNIMKBJOLBF-UHFFFAOYSA-N
Compound name
1-[5-[3-[2,6-dimethyl-4-(2-methyl-1,2,3,5-oxatriazol-2-ium-4-yl)phenoxy]propyl]furan-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.16104 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16832 186.2
[M+Na]+ 379.15026 196.4
[M-H]- 355.15376 195.4
[M+NH4]+ 374.19486 196.0
[M+K]+ 395.12420 189.2
[M+H-H2O]+ 339.15830 179.8
[M+HCOO]- 401.15924 206.7
[M+CH3COO]- 415.17489 208.2
[M+Na-2H]- 377.13571 188.3
[M]+ 356.16049 194.8
[M]- 356.16159 194.8
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

No patent data available for this compound.