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

literature stripe

Patent stripe

patents stripe