CID 81789

2',5'-dihydroxynonanophenone

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCCCCCCCC(=O)C1=C(C=CC(=C1)O)O

InChI

InChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-14(17)13-11-12(16)9-10-15(13)18/h9-11,16,18H,2-8H2,1H3

InChIKey

UVMLDALNKAEDMK-UHFFFAOYSA-N

Compound name

1-(2,5-dihydroxyphenyl)nonan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.15689 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.164166	160.2
[M+Na]+	273.146108	165.9
[M-H]-	249.149614	160.6
[M+NH4]+	268.190713	176.3
[M+K]+	289.120048	162.3
[M+H-H2O]+	233.154150	154.1
[M+HCOO]-	295.155091	179.6
[M+CH3COO]-	309.170741	192.6
[M+Na-2H]-	271.131556	161.6
[M]+	250.15634142	162.3
[M]-	250.15743858	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe