CID 515983

Chembl96701

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC(=CC=C3)OC
InChI
InChI=1S/C22H25NO3/c1-15-11-19(18-7-5-8-20(14-18)24-4)12-16(2)22(15)25-10-6-9-21-13-17(3)23-26-21/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKey
IAASJAKUJFDAPE-UHFFFAOYSA-N
Compound name
5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.18344 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 186.3
[M+Na]+ 374.17266 195.1
[M-H]- 350.17616 196.1
[M+NH4]+ 369.21726 198.9
[M+K]+ 390.14660 191.6
[M+H-H2O]+ 334.18070 177.0
[M+HCOO]- 396.18164 208.4
[M+CH3COO]- 410.19729 216.2
[M+Na-2H]- 372.15811 186.8
[M]+ 351.18289 193.6
[M]- 351.18399 193.6
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

No patent data available for this compound.