CID 490088

Chembl154352

Structural Information

Molecular Formula
C18H20N2O3
SMILES
C1COC(=N1)C2=CC=C(C=C2)OCCCCC(=O)C3=CC=CN3
InChI
InChI=1S/C18H20N2O3/c21-17(16-4-3-10-19-16)5-1-2-12-22-15-8-6-14(7-9-15)18-20-11-13-23-18/h3-4,6-10,19H,1-2,5,11-13H2
InChIKey
DKGFHUKALFFPLD-UHFFFAOYSA-N
Compound name
5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(1H-pyrrol-2-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1474 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 172.6
[M+Na]+ 335.13662 177.6
[M-H]- 311.14012 178.7
[M+NH4]+ 330.18122 185.1
[M+K]+ 351.11056 174.5
[M+H-H2O]+ 295.14466 163.5
[M+HCOO]- 357.14560 191.9
[M+CH3COO]- 371.16125 200.3
[M+Na-2H]- 333.12207 172.8
[M]+ 312.14685 173.7
[M]- 312.14795 173.7
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.