CID 45079420

147676-00-4

Structural Information

Molecular Formula

C₈H₆O₃

SMILES

COC(=O)C#CC1=COC=C1

InChI

InChI=1S/C8H6O3/c1-10-8(9)3-2-7-4-5-11-6-7/h4-6H,1H3

InChIKey

OHQKPRGBXDXNIQ-UHFFFAOYSA-N

Compound name

methyl 3-(furan-3-yl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 150.0317 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]+	151.03898	129.6
[M+Na]+	173.02092	140.5
[M+NH4]+	168.06552	133.8
[M+K]+	188.99486	134.4
[M-H]-	149.02442	123.1
[M+Na-2H]-	171.00637	131.6
[M]+	150.03115	128.3
[M]-	150.03225	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.