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]+ 330.133576 177.9
[M+Na]+ 352.115518 182.1
[M-H]- 328.119024 186.3
[M+NH4]+ 347.160123 190.4
[M+K]+ 368.089458 178.0
[M+H-H2O]+ 312.123560 175.0
[M+HCOO]- 374.124501 197.6
[M+CH3COO]- 388.140151 203.9
[M+Na-2H]- 350.100966 182.5
[M]+ 329.12575142 180.1
[M]- 329.12684858 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