CID 5747967

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

Structural Information

Molecular Formula
C16H23NO5
SMILES
CCCCCCCCCC(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H23NO5/c1-2-3-4-5-6-7-8-9-14(18)12-10-13(17(21)22)16(20)15(19)11-12/h10-11,19-20H,2-9H2,1H3
InChIKey
TUUOYSDMQRBQIK-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxy-5-nitrophenyl)decan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.15762 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 173.7
[M+Na]+ 332.146838 178.4
[M-H]- 308.150344 174.1
[M+NH4]+ 327.191443 186.6
[M+K]+ 348.120778 170.9
[M+H-H2O]+ 292.154880 171.6
[M+HCOO]- 354.155821 193.8
[M+CH3COO]- 368.171471 197.8
[M+Na-2H]- 330.132286 175.2
[M]+ 309.15707142 175.2
[M]- 309.15816858 175.2
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.