CID 5271220

Chembl127061

Structural Information

Molecular Formula
C18H21ClN2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=CC(=C(C=C2)C3=NCCO3)Cl
InChI
InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-14-6-7-16(17(19)12-14)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKey
GSFJDINVJBIXFN-UHFFFAOYSA-N
Compound name
5-[5-[3-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

348.12408 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13136 182.7
[M+Na]+ 371.11330 190.9
[M-H]- 347.11680 190.9
[M+NH4]+ 366.15790 194.7
[M+K]+ 387.08724 187.8
[M+H-H2O]+ 331.12134 174.0
[M+HCOO]- 393.12228 198.3
[M+CH3COO]- 407.13793 193.7
[M+Na-2H]- 369.09875 182.5
[M]+ 348.12353 190.1
[M]- 348.12463 190.1
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.