CID 515982

Chembl96922

Structural Information

Molecular Formula
C22H25NO2
SMILES
CC1=CC=C(C=C1)C2=CC(=C(C(=C2)C)OCCCC3=CC(=NO3)C)C
InChI
InChI=1S/C22H25NO2/c1-15-7-9-19(10-8-15)20-12-16(2)22(17(3)13-20)24-11-5-6-21-14-18(4)23-25-21/h7-10,12-14H,5-6,11H2,1-4H3
InChIKey
CZZQIHRLIRTTSS-UHFFFAOYSA-N
Compound name
5-[3-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.18854 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 183.1
[M+Na]+ 358.17776 192.1
[M-H]- 334.18126 192.8
[M+NH4]+ 353.22236 196.5
[M+K]+ 374.15170 187.9
[M+H-H2O]+ 318.18580 174.0
[M+HCOO]- 380.18674 205.0
[M+CH3COO]- 394.20239 214.1
[M+Na-2H]- 356.16321 183.5
[M]+ 335.18799 189.0
[M]- 335.18909 189.0
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.