CID 68289

Sesamol

Structural Information

Molecular Formula

C₇H₆O₃

SMILES

C1OC2=C(O1)C=C(C=C2)O

InChI

InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChIKey

LUSZGTFNYDARNI-UHFFFAOYSA-N

Compound name

1,3-benzodioxol-5-ol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 345
References: 24726
Patents: 138.0317 Da
Monoisotopic Mass: 1.2
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]+	139.03898	121.2
[M+Na]+	161.02092	130.5
[M-H]-	137.02442	126.2
[M+NH4]+	156.06552	142.7
[M+K]+	176.99486	131.2
[M+H-H2O]+	121.02896	117.1
[M+HCOO]-	183.02990	143.0
[M+CH3COO]-	197.04555	136.5
[M+Na-2H]-	159.00637	131.0
[M]+	138.03115	122.7
[M]-	138.03225	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe