CID 15222503

Stilbostemin d

Structural Information

Molecular Formula

C₁₆H₁₈O₃

SMILES

CC1=C(C=C(C=C1O)CCC2=CC=CC=C2OC)O

InChI

InChI=1S/C16H18O3/c1-11-14(17)9-12(10-15(11)18)7-8-13-5-3-4-6-16(13)19-2/h3-6,9-10,17-18H,7-8H2,1-2H3

InChIKey

LLRJCKLNDNKRTF-UHFFFAOYSA-N

Compound name

5-[2-(2-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 258.12558 Da
Monoisotopic Mass: 4.3
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]+	259.13286	158.6
[M+Na]+	281.11480	167.1
[M-H]-	257.11830	163.4
[M+NH4]+	276.15940	174.8
[M+K]+	297.08874	162.9
[M+H-H2O]+	241.12284	151.8
[M+HCOO]-	303.12378	180.0
[M+CH3COO]-	317.13943	193.8
[M+Na-2H]-	279.10025	161.9
[M]+	258.12503	160.6
[M]-	258.12613	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe