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]+ 198.039696 135.1
[M+Na]+ 220.021638 143.4
[M-H]- 196.025144 137.1
[M+NH4]+ 215.066243 152.6
[M+K]+ 235.995578 137.7
[M+H-H2O]+ 180.029680 134.7
[M+HCOO]- 242.030621 158.0
[M+CH3COO]- 256.046271 173.5
[M+Na-2H]- 218.007086 140.9
[M]+ 197.03187142 133.9
[M]- 197.03296858 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.