CID 515986

Chembl95040

Structural Information

Molecular Formula
C21H23NO3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC=C(C=C3)O
InChI
InChI=1S/C21H23NO3/c1-14-11-18(17-6-8-19(23)9-7-17)12-15(2)21(14)24-10-4-5-20-13-16(3)22-25-20/h6-9,11-13,23H,4-5,10H2,1-3H3
InChIKey
HJNJUSRQYULUFI-UHFFFAOYSA-N
Compound name
4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.1678 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 181.9
[M+Na]+ 360.15702 190.7
[M-H]- 336.16052 190.6
[M+NH4]+ 355.20162 194.5
[M+K]+ 376.13096 186.6
[M+H-H2O]+ 320.16506 173.1
[M+HCOO]- 382.16600 202.9
[M+CH3COO]- 396.18165 210.8
[M+Na-2H]- 358.14247 182.5
[M]+ 337.16725 187.1
[M]- 337.16835 187.1
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.