CID 2432669

3-ethoxy-4-[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]benzaldehyde

Structural Information

Molecular Formula
C18H17NO7
SMILES
CCOC1=C(C=CC(=C1)C=O)OCC2=CC(=CC3=C2OCOC3)[N+](=O)[O-]
InChI
InChI=1S/C18H17NO7/c1-2-24-17-5-12(8-20)3-4-16(17)25-10-14-7-15(19(21)22)6-13-9-23-11-26-18(13)14/h3-8H,2,9-11H2,1H3
InChIKey
VWTYAALCHFGISP-UHFFFAOYSA-N
Compound name
3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1005 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10778 181.8
[M+Na]+ 382.08972 187.3
[M-H]- 358.09322 190.4
[M+NH4]+ 377.13432 191.4
[M+K]+ 398.06366 183.2
[M+H-H2O]+ 342.09776 177.0
[M+HCOO]- 404.09870 201.6
[M+CH3COO]- 418.11435 209.1
[M+Na-2H]- 380.07517 189.3
[M]+ 359.09995 185.9
[M]- 359.10105 185.9
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.