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]+ 327.170336 177.0
[M+Na]+ 349.152278 188.2
[M-H]- 325.155784 187.2
[M+NH4]+ 344.196883 190.2
[M+K]+ 365.126218 186.1
[M+H-H2O]+ 309.160320 169.1
[M+HCOO]- 371.161261 200.1
[M+CH3COO]- 385.176911 210.0
[M+Na-2H]- 347.137726 177.7
[M]+ 326.16251142 186.8
[M]- 326.16360858 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.