CID 86173291

151692-56-7

Structural Information

Molecular Formula

C₁₀H₆O₃

SMILES

C#CC1=CC2=C(C=C1C=O)OCO2

InChI

InChI=1S/C10H6O3/c1-2-7-3-9-10(13-6-12-9)4-8(7)5-11/h1,3-5H,6H2

InChIKey

YBHOOJWTBANPKV-UHFFFAOYSA-N

Compound name

6-ethynyl-1,3-benzodioxole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 174.0317 Da
Monoisotopic Mass: 1.4
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]+	175.03898	134.9
[M+Na]+	197.02092	147.6
[M+NH4]+	192.06552	139.9
[M+K]+	212.99486	140.6
[M-H]-	173.02442	130.6
[M+Na-2H]-	195.00637	136.4
[M]+	174.03115	134.7
[M]-	174.03225	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe