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]+ 240.086656 149.7
[M+Na]+ 262.068598 156.7
[M-H]- 238.072104 151.2
[M+NH4]+ 257.113203 165.5
[M+K]+ 278.042538 150.3
[M+H-H2O]+ 222.076640 148.6
[M+HCOO]- 284.077581 171.6
[M+CH3COO]- 298.093231 182.7
[M+Na-2H]- 260.054046 153.9
[M]+ 239.07883142 149.5
[M]- 239.07992858 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.