CID 5271229

105639-10-9

Structural Information

Molecular Formula
C18H21N3O5
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N3O5/c1-13-11-15(26-20-13)5-3-2-4-9-24-17-7-6-14(12-16(17)21(22)23)18-19-8-10-25-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKey
QNTDQKXRGFBZTN-UHFFFAOYSA-N
Compound name
5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)-2-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

359.14813 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15541 185.1
[M+Na]+ 382.13735 190.1
[M-H]- 358.14085 193.7
[M+NH4]+ 377.18195 194.5
[M+K]+ 398.11129 185.0
[M+H-H2O]+ 342.14539 180.4
[M+HCOO]- 404.14633 206.3
[M+CH3COO]- 418.16198 207.2
[M+Na-2H]- 380.12280 188.4
[M]+ 359.14758 188.8
[M]- 359.14868 188.8
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