CID 442699

Demethylbatatasin iv

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O

InChI

InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2

InChIKey

QNLYZTMYRVYPMN-UHFFFAOYSA-N

Compound name

5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 13
Patents: 230.0943 Da
Monoisotopic Mass: 3.2
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]+	231.10158	150.2
[M+Na]+	253.08352	158.1
[M-H]-	229.08702	153.5
[M+NH4]+	248.12812	166.4
[M+K]+	269.05746	153.4
[M+H-H2O]+	213.09156	143.8
[M+HCOO]-	275.09250	170.7
[M+CH3COO]-	289.10815	184.2
[M+Na-2H]-	251.06897	154.7
[M]+	230.09375	149.2
[M]-	230.09485	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe