CID 637796

Isosafrole

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C/C=C/C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

InChIKey

VHVOLFRBFDOUSH-NSCUHMNNSA-N

Compound name

5-[(E)-prop-1-enyl]-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 154
References: 2708
Patents: 162.06808 Da
Monoisotopic Mass: 3.1
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]+	163.07536	131.3
[M+Na]+	185.05730	140.2
[M-H]-	161.06080	137.2
[M+NH4]+	180.10190	152.5
[M+K]+	201.03124	139.9
[M+H-H2O]+	145.06534	126.6
[M+HCOO]-	207.06628	153.6
[M+CH3COO]-	221.08193	175.8
[M+Na-2H]-	183.04275	139.8
[M]+	162.06753	133.4
[M]-	162.06863	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe