CID 10859633

4-(benzyloxy)-5-methoxy-2-nitrobenzoic acid

Structural Information

Molecular Formula
C15H13NO6
SMILES
COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey
VTHHRADLOLKTLD-UHFFFAOYSA-N
Compound name
5-methoxy-2-nitro-4-phenylmethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

547
Patents

303.07428 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08156 165.1
[M+Na]+ 326.06350 178.6
[M+NH4]+ 321.10810 171.2
[M+K]+ 342.03744 175.9
[M-H]- 302.06700 168.8
[M+Na-2H]- 324.04895 171.8
[M]+ 303.07373 167.8
[M]- 303.07483 167.8
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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