CID 214772

Brn 1327413

Structural Information

Molecular Formula
C18H19NO5
SMILES
CCOC1=CC=C(C=C1)C(C2=CC3=C(C=C2)OCO3)C(C)[N+](=O)[O-]
InChI
InChI=1S/C18H19NO5/c1-3-22-15-7-4-13(5-8-15)18(12(2)19(20)21)14-6-9-16-17(10-14)24-11-23-16/h4-10,12,18H,3,11H2,1-2H3
InChIKey
VFZMHRJXGTVTKJ-UHFFFAOYSA-N
Compound name
5-[1-(4-ethoxyphenyl)-2-nitropropyl]-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

329.1263 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 177.9
[M+Na]+ 352.11552 182.1
[M-H]- 328.11902 186.3
[M+NH4]+ 347.16012 190.4
[M+K]+ 368.08946 178.0
[M+H-H2O]+ 312.12356 175.0
[M+HCOO]- 374.12450 197.6
[M+CH3COO]- 388.14015 203.9
[M+Na-2H]- 350.10097 182.5
[M]+ 329.12575 180.1
[M]- 329.12685 180.1
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

patents stripe