CID 5271197

Chembl166189

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C(=O)C
InChI
InChI=1S/C19H25NO3/c1-15-14-19(23-20-15)8-6-4-3-5-7-13-22-18-11-9-17(10-12-18)16(2)21/h9-12,14H,3-8,13H2,1-2H3
InChIKey
VVXFISRWVJAIIS-UHFFFAOYSA-N
Compound name
1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

315.18344 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 177.9
[M+Na]+ 338.17266 184.0
[M-H]- 314.17616 183.4
[M+NH4]+ 333.21726 191.5
[M+K]+ 354.14660 181.4
[M+H-H2O]+ 298.18070 169.3
[M+HCOO]- 360.18164 199.0
[M+CH3COO]- 374.19729 207.8
[M+Na-2H]- 336.15811 178.8
[M]+ 315.18289 184.3
[M]- 315.18399 184.3
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