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]+ 310.16490 173.7
[M+Na]+ 332.14684 178.4
[M-H]- 308.15034 174.1
[M+NH4]+ 327.19144 186.6
[M+K]+ 348.12078 170.9
[M+H-H2O]+ 292.15488 171.6
[M+HCOO]- 354.15582 193.8
[M+CH3COO]- 368.17147 197.8
[M+Na-2H]- 330.13229 175.2
[M]+ 309.15707 175.2
[M]- 309.15817 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.