CID 5747968

Cyclohexyl(3,4-dihydroxy-5-nitrophenyl)methanone

Structural Information

Molecular Formula
C13H15NO5
SMILES
C1CCC(CC1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO5/c15-11-7-9(6-10(13(11)17)14(18)19)12(16)8-4-2-1-3-5-8/h6-8,15,17H,1-5H2
InChIKey
HMPLXVAOEHZSPN-UHFFFAOYSA-N
Compound name
cyclohexyl-(3,4-dihydroxy-5-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.09503 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.102306 156.4
[M+Na]+ 288.084248 160.4
[M-H]- 264.087754 160.0
[M+NH4]+ 283.128853 170.2
[M+K]+ 304.058188 153.6
[M+H-H2O]+ 248.092290 154.2
[M+HCOO]- 310.093231 174.6
[M+CH3COO]- 324.108881 185.8
[M+Na-2H]- 286.069696 159.3
[M]+ 265.09448142 150.2
[M]- 265.09557858 150.2
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.