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]+ 266.10231 156.4
[M+Na]+ 288.08425 160.4
[M-H]- 264.08775 160.0
[M+NH4]+ 283.12885 170.2
[M+K]+ 304.05819 153.6
[M+H-H2O]+ 248.09229 154.2
[M+HCOO]- 310.09323 174.6
[M+CH3COO]- 324.10888 185.8
[M+Na-2H]- 286.06970 159.3
[M]+ 265.09448 150.2
[M]- 265.09558 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.