CID 477816

3-(diethylamino)-5-[2'-hydroxy-4'-(4-cyanobutoxy)phenyl]isoxazole

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CCN(CC)C1=NOC(=C1)C2=C(C=C(C=C2)OCCCCC#N)O
InChI
InChI=1S/C18H23N3O3/c1-3-21(4-2)18-13-17(24-20-18)15-9-8-14(12-16(15)22)23-11-7-5-6-10-19/h8-9,12-13,22H,3-7,11H2,1-2H3
InChIKey
IPYVRGHUGCETIS-UHFFFAOYSA-N
Compound name
5-[4-[3-(diethylamino)-1,2-oxazol-5-yl]-3-hydroxyphenoxy]pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.17395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18123 176.7
[M+Na]+ 352.16317 184.7
[M-H]- 328.16667 180.7
[M+NH4]+ 347.20777 187.9
[M+K]+ 368.13711 181.7
[M+H-H2O]+ 312.17121 160.9
[M+HCOO]- 374.17215 195.0
[M+CH3COO]- 388.18780 222.0
[M+Na-2H]- 350.14862 177.8
[M]+ 329.17340 176.9
[M]- 329.17450 176.9
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.