CID 220739

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

Structural Information

Molecular Formula
C8H7NO5
SMILES
CC(=O)C1=CC(=C(C=C1O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)3-7(5)11/h2-3,11-12H,1H3
InChIKey
YDIKNQXUAAPWCX-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxy-5-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

197.03242 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 135.1
[M+Na]+ 220.02164 143.4
[M-H]- 196.02514 137.1
[M+NH4]+ 215.06624 152.6
[M+K]+ 235.99558 137.7
[M+H-H2O]+ 180.02968 134.7
[M+HCOO]- 242.03062 158.0
[M+CH3COO]- 256.04627 173.5
[M+Na-2H]- 218.00709 140.9
[M]+ 197.03187 133.9
[M]- 197.03297 133.9
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.