CID 3059086

Brn 5651178

Structural Information

Molecular Formula
C19H17N3O5
SMILES
CCOC1=CC=C(C=C1)C23C4=NC5=C(N4CC(O2)CO3)C=CC(=C5)[N+](=O)[O-]
InChI
InChI=1S/C19H17N3O5/c1-2-25-14-6-3-12(4-7-14)19-18-20-16-9-13(22(23)24)5-8-17(16)21(18)10-15(27-19)11-26-19/h3-9,15H,2,10-11H2,1H3
InChIKey
ADXJFDSCHDIDPV-UHFFFAOYSA-N
Compound name
1-(4-ethoxyphenyl)-6-nitro-14,15-dioxa-3,10-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.11682 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12410 179.1
[M+Na]+ 390.10604 187.0
[M-H]- 366.10954 186.5
[M+NH4]+ 385.15064 193.8
[M+K]+ 406.07998 181.1
[M+H-H2O]+ 350.11408 175.2
[M+HCOO]- 412.11502 195.9
[M+CH3COO]- 426.13067 210.4
[M+Na-2H]- 388.09149 187.8
[M]+ 367.11627 183.4
[M]- 367.11737 183.4
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.