CID 5280122

2-nitro-6-octoxy-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]oxazepine

Structural Information

Molecular Formula
C15H25N3O4
SMILES
CCCCCCCCOC1CCOC2=NC(=CN2C1)[N+](=O)[O-]
InChI
InChI=1S/C15H25N3O4/c1-2-3-4-5-6-7-9-21-13-8-10-22-15-16-14(18(19)20)12-17(15)11-13/h12-13H,2-11H2,1H3
InChIKey
FSGVUGQLJMDTFU-UHFFFAOYSA-N
Compound name
2-nitro-6-octoxy-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]oxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1845 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19178 174.1
[M+Na]+ 334.17372 177.0
[M-H]- 310.17722 176.9
[M+NH4]+ 329.21832 185.8
[M+K]+ 350.14766 175.6
[M+H-H2O]+ 294.18176 169.4
[M+HCOO]- 356.18270 191.6
[M+CH3COO]- 370.19835 201.5
[M+Na-2H]- 332.15917 178.4
[M]+ 311.18395 173.1
[M]- 311.18505 173.1
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.