CID 5271170

Chembl162556

Structural Information

Molecular Formula
C20H28N2O5
SMILES
CCC1=C(C(=NO1)CC)CCCCCCOC2=C(C=C(C=C2)OC)[N+](=O)[O-]
InChI
InChI=1S/C20H28N2O5/c1-4-17-16(19(5-2)27-21-17)10-8-6-7-9-13-26-20-12-11-15(25-3)14-18(20)22(23)24/h11-12,14H,4-10,13H2,1-3H3
InChIKey
FKBFGOQSALTSKU-UHFFFAOYSA-N
Compound name
3,5-diethyl-4-[6-(4-methoxy-2-nitrophenoxy)hexyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

376.19983 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.20711 194.9
[M+Na]+ 399.18905 200.2
[M-H]- 375.19255 200.7
[M+NH4]+ 394.23365 205.4
[M+K]+ 415.16299 193.8
[M+H-H2O]+ 359.19709 190.3
[M+HCOO]- 421.19803 217.1
[M+CH3COO]- 435.21368 214.9
[M+Na-2H]- 397.17450 197.0
[M]+ 376.19928 202.0
[M]- 376.20038 202.0
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.