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

2
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

literature stripe

Patent stripe

patents stripe