CID 20026291

1,2-dimethoxy-4-[1-(4-methoxyphenoxy)ethyl]-5-nitrobenzene

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]+ 334.128526 176.0
[M+Na]+ 356.110468 182.2
[M-H]- 332.113974 183.0
[M+NH4]+ 351.155073 188.8
[M+K]+ 372.084408 177.2
[M+H-H2O]+ 316.118510 171.9
[M+HCOO]- 378.119451 199.9
[M+CH3COO]- 392.135101 206.2
[M+Na-2H]- 354.095916 179.8
[M]+ 333.12070142 181.3
[M]- 333.12179858 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