CID 20026291

71172-14-0

Structural Information

Molecular Formula
C17H19NO6
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OC)OC)OC2=CC=C(C=C2)OC
InChI
InChI=1S/C17H19NO6/c1-11(24-13-7-5-12(21-2)6-8-13)14-9-16(22-3)17(23-4)10-15(14)18(19)20/h5-11H,1-4H3
InChIKey
ITQITVQWMLOJJG-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-[1-(4-methoxyphenoxy)ethyl]-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

333.12125 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12853 176.0
[M+Na]+ 356.11047 182.2
[M-H]- 332.11397 183.0
[M+NH4]+ 351.15507 188.8
[M+K]+ 372.08441 177.2
[M+H-H2O]+ 316.11851 171.9
[M+HCOO]- 378.11945 199.9
[M+CH3COO]- 392.13510 206.2
[M+Na-2H]- 354.09592 179.8
[M]+ 333.12070 181.3
[M]- 333.12180 181.3
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