CID 6440108

3'-hydroxysafrole

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1,3-6,11H,2,7H2/b5-1+

InChIKey

GIGHYJQRMLZPOZ-ORCRQEGFSA-N

Compound name

(E)-3-(1,3-benzodioxol-5-yl)prop-1-en-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.06299 Da
Monoisotopic Mass: 2.3
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]+	179.070266	134.9
[M+Na]+	201.052208	143.2
[M-H]-	177.055714	139.4
[M+NH4]+	196.096813	154.7
[M+K]+	217.026148	142.5
[M+H-H2O]+	161.060250	130.2
[M+HCOO]-	223.061191	155.9
[M+CH3COO]-	237.076841	175.3
[M+Na-2H]-	199.037656	143.0
[M]+	178.06244142	136.6
[M]-	178.06353858	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.