CID 4136969

1-(2,4-dihydroxy-3-methylphenyl)-2-(4-nitrophenoxy)ethanone

Structural Information

Molecular Formula
C15H13NO6
SMILES
CC1=C(C=CC(=C1O)C(=O)COC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C15H13NO6/c1-9-13(17)7-6-12(15(9)19)14(18)8-22-11-4-2-10(3-5-11)16(20)21/h2-7,17,19H,8H2,1H3
InChIKey
XUYMVGAKABYHEI-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxy-3-methylphenyl)-2-(4-nitrophenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07428 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08156 165.4
[M+Na]+ 326.06350 178.7
[M+NH4]+ 321.10810 171.2
[M+K]+ 342.03744 176.6
[M-H]- 302.06700 168.6
[M+Na-2H]- 324.04895 171.3
[M]+ 303.07373 168.0
[M]- 303.07483 168.0
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.