CID 477822

2-[3-(diethylamino)isoxazol-5-yl]-5-[4-(4,5-dihydrooxazol-2-yl)butoxy]phenol

Structural Information

Molecular Formula
C20H27N3O4
SMILES
CCN(CC)C1=NOC(=C1)C2=C(C=C(C=C2)OCCCCC3=NCCO3)O
InChI
InChI=1S/C20H27N3O4/c1-3-23(4-2)19-14-18(27-22-19)16-9-8-15(13-17(16)24)25-11-6-5-7-20-21-10-12-26-20/h8-9,13-14,24H,3-7,10-12H2,1-2H3
InChIKey
AQQRKLAGQVLUQD-UHFFFAOYSA-N
Compound name
2-[3-(diethylamino)-1,2-oxazol-5-yl]-5-[4-(4,5-dihydro-1,3-oxazol-2-yl)butoxy]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.20016 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.20744 190.0
[M+Na]+ 396.18938 195.1
[M-H]- 372.19288 198.4
[M+NH4]+ 391.23398 199.6
[M+K]+ 412.16332 194.3
[M+H-H2O]+ 356.19742 180.6
[M+HCOO]- 418.19836 210.0
[M+CH3COO]- 432.21401 219.0
[M+Na-2H]- 394.17483 189.4
[M]+ 373.19961 196.4
[M]- 373.20071 196.4
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.