CID 7197

Dihydrosafrole

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3

InChIKey

MYEIDJPOUKASEC-UHFFFAOYSA-N

Compound name

5-propyl-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 9
References: 670
Patents: 164.08372 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]+	165.090996	132.3
[M+Na]+	187.072938	140.8
[M-H]-	163.076444	138.2
[M+NH4]+	182.117543	153.5
[M+K]+	203.046878	141.2
[M+H-H2O]+	147.080980	127.5
[M+HCOO]-	209.081921	154.4
[M+CH3COO]-	223.097571	177.3
[M+Na-2H]-	185.058386	140.8
[M]+	164.08317142	135.2
[M]-	164.08426858	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe