CID 5273098

Chembl24788

Structural Information

Molecular Formula
C21H25NO3
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=COC=C3
InChI
InChI=1S/C21H25NO3/c1-15-11-19(18-8-10-23-14-18)12-16(2)21(15)24-9-6-4-5-7-20-13-17(3)22-25-20/h8,10-14H,4-7,9H2,1-3H3
InChIKey
UWQFMZAECCVRFA-UHFFFAOYSA-N
Compound name
5-[5-[4-(furan-3-yl)-2,6-dimethylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

339.18344 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 182.1
[M+Na]+ 362.17266 191.5
[M-H]- 338.17616 192.8
[M+NH4]+ 357.21726 195.7
[M+K]+ 378.14660 189.2
[M+H-H2O]+ 322.18070 174.5
[M+HCOO]- 384.18164 205.8
[M+CH3COO]- 398.19729 211.9
[M+Na-2H]- 360.15811 182.7
[M]+ 339.18289 191.6
[M]- 339.18399 191.6
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.