CID 5747966

1-(3,4-dihydroxy-5-nitrophenyl)-1-pentanone

Structural Information

Molecular Formula
C11H13NO5
SMILES
CCCCC(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO5/c1-2-3-4-9(13)7-5-8(12(16)17)11(15)10(14)6-7/h5-6,14-15H,2-4H2,1H3
InChIKey
ZPJRQVFLMJNWEB-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.07938 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08666 149.7
[M+Na]+ 262.06860 156.7
[M-H]- 238.07210 151.2
[M+NH4]+ 257.11320 165.5
[M+K]+ 278.04254 150.3
[M+H-H2O]+ 222.07664 148.6
[M+HCOO]- 284.07758 171.6
[M+CH3COO]- 298.09323 182.7
[M+Na-2H]- 260.05405 153.9
[M]+ 239.07883 149.5
[M]- 239.07993 149.5
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.