CID 5271205

Chembl165352

Structural Information

Molecular Formula
C18H24N2O5
SMILES
CC1=NOC(=C1)CCCCCCCOC2=C(C=C(C=C2)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H24N2O5/c1-14-12-16(25-19-14)8-6-4-3-5-7-11-24-18-10-9-15(23-2)13-17(18)20(21)22/h9-10,12-13H,3-8,11H2,1-2H3
InChIKey
KTYSFCFZRLZNPL-UHFFFAOYSA-N
Compound name
5-[7-(4-methoxy-2-nitrophenoxy)heptyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

348.16852 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17580 185.3
[M+Na]+ 371.15774 190.6
[M-H]- 347.16124 191.1
[M+NH4]+ 366.20234 196.7
[M+K]+ 387.13168 184.7
[M+H-H2O]+ 331.16578 180.9
[M+HCOO]- 393.16672 208.3
[M+CH3COO]- 407.18237 207.7
[M+Na-2H]- 369.14319 189.1
[M]+ 348.16797 191.4
[M]- 348.16907 191.4
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

patents stripe