CID 5271691

Chembl141568

Structural Information

Molecular Formula
C19H23ClN2O3
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)Cl)C3=NCCO3
InChI
InChI=1S/C19H23ClN2O3/c1-13-10-15(19-21-7-9-24-19)12-17(20)18(13)23-8-5-3-4-6-16-11-14(2)22-25-16/h10-12H,3-9H2,1-2H3
InChIKey
YEIYUTRUKUEGLR-UHFFFAOYSA-N
Compound name
5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-methylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

362.1397 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14698 187.7
[M+Na]+ 385.12892 196.4
[M-H]- 361.13242 196.2
[M+NH4]+ 380.17352 199.6
[M+K]+ 401.10286 193.1
[M+H-H2O]+ 345.13696 179.2
[M+HCOO]- 407.13790 203.0
[M+CH3COO]- 421.15355 212.8
[M+Na-2H]- 383.11437 186.4
[M]+ 362.13915 196.0
[M]- 362.14025 196.0
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