CID 448138

2,6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[2-methyl-4-isoxazolyl]-phenol

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=COC(=N3)C
InChI
InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
InChIKey
SLPKYEWAKMNCPT-UHFFFAOYSA-N
Compound name
4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-2-methyl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.16306 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 177.0
[M+Na]+ 349.15228 188.2
[M-H]- 325.15578 187.2
[M+NH4]+ 344.19688 190.2
[M+K]+ 365.12622 186.1
[M+H-H2O]+ 309.16032 169.1
[M+HCOO]- 371.16126 200.1
[M+CH3COO]- 385.17691 210.0
[M+Na-2H]- 347.13773 177.7
[M]+ 326.16251 186.8
[M]- 326.16361 186.8
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.