CID 561363

4-(benzyloxy)-5-methoxy-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C15H13NO5
SMILES
COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C15H13NO5/c1-20-14-7-12(9-17)13(16(18)19)8-15(14)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
WKDLWHKMVQVRNO-UHFFFAOYSA-N
Compound name
5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

287.07938 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08666 162.4
[M+Na]+ 310.06860 177.3
[M+NH4]+ 305.11320 169.6
[M+K]+ 326.04254 172.9
[M-H]- 286.07210 167.3
[M+Na-2H]- 308.05405 170.4
[M]+ 287.07883 165.8
[M]- 287.07993 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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