CID 97807

Safrolglycol

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

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

InChI

InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2

InChIKey

FYDVPEVHFUBOJG-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yl)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 8
Patents: 196.07356 Da
Monoisotopic Mass: 0.8
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]+	197.080836	140.0
[M+Na]+	219.062778	147.0
[M-H]-	195.066284	143.1
[M+NH4]+	214.107383	158.1
[M+K]+	235.036718	147.0
[M+H-H2O]+	179.070820	135.2
[M+HCOO]-	241.071761	158.3
[M+CH3COO]-	255.087411	177.4
[M+Na-2H]-	217.048226	146.4
[M]+	196.07301142	141.4
[M]-	196.07410858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe