CID 3458531

2',4'-dihydroxy-3'-methyl-5'-nitroacetophenone

Structural Information

Molecular Formula
C9H9NO5
SMILES
CC1=C(C(=CC(=C1O)[N+](=O)[O-])C(=O)C)O
InChI
InChI=1S/C9H9NO5/c1-4-8(12)6(5(2)11)3-7(9(4)13)10(14)15/h3,12-13H,1-2H3
InChIKey
PIYDSCSXFORFEA-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxy-3-methyl-5-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.04807 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 141.3
[M+Na]+ 234.03729 153.5
[M+NH4]+ 229.08189 147.4
[M+K]+ 250.01123 152.6
[M-H]- 210.04079 142.3
[M+Na-2H]- 232.02274 144.8
[M]+ 211.04752 142.9
[M]- 211.04862 142.9
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.