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 164.7
[M+Na]+ 326.06350 171.2
[M-H]- 302.06700 169.4
[M+NH4]+ 321.10810 177.3
[M+K]+ 342.03744 164.3
[M+H-H2O]+ 286.07154 161.7
[M+HCOO]- 348.07248 186.6
[M+CH3COO]- 362.08813 194.2
[M+Na-2H]- 324.04895 168.9
[M]+ 303.07373 165.0
[M]- 303.07483 165.0
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.