CID 3071624

Brn 5444813

Structural Information

Molecular Formula
C14H11NO6
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C14H11NO6/c16-9-5-6-10(12(17)7-9)13(18)8-21-14-4-2-1-3-11(14)15(19)20/h1-7,16-17H,8H2
InChIKey
YJVIPTSXGCJPST-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxyphenyl)-2-(2-nitrophenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05862 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06590 160.3
[M+Na]+ 312.04784 166.4
[M-H]- 288.05134 164.8
[M+NH4]+ 307.09244 173.1
[M+K]+ 328.02178 159.5
[M+H-H2O]+ 272.05588 157.2
[M+HCOO]- 334.05682 182.5
[M+CH3COO]- 348.07247 189.9
[M+Na-2H]- 310.03329 165.6
[M]+ 289.05807 159.8
[M]- 289.05917 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.