CID 477818

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

Structural Information

Molecular Formula
C19H25N3O3
SMILES
CCN(CC)C1=NOC(=C1)C2=C(C=C(C=C2)OCCCCC#N)OC
InChI
InChI=1S/C19H25N3O3/c1-4-22(5-2)19-14-18(25-21-19)16-10-9-15(13-17(16)23-3)24-12-8-6-7-11-20/h9-10,13-14H,4-8,12H2,1-3H3
InChIKey
NNFWUDXLAYQRDE-UHFFFAOYSA-N
Compound name
5-[4-[3-(diethylamino)-1,2-oxazol-5-yl]-3-methoxyphenoxy]pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1896 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.19688 179.5
[M+Na]+ 366.17882 187.5
[M-H]- 342.18232 184.5
[M+NH4]+ 361.22342 190.8
[M+K]+ 382.15276 185.0
[M+H-H2O]+ 326.18686 163.3
[M+HCOO]- 388.18780 198.8
[M+CH3COO]- 402.20345 226.8
[M+Na-2H]- 364.16427 180.6
[M]+ 343.18905 181.7
[M]- 343.19015 181.7
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.