CID 64534183

1343259-58-4

Structural Information

Molecular Formula

C₉H₆ClNO₂

SMILES

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

InChI

InChI=1S/C9H6ClNO2/c1-13-9(12)5-4-8-3-2-7(10)6-11-8/h2-3,6H,1H3

InChIKey

AXHVKDNDTKSWPN-UHFFFAOYSA-N

Compound name

methyl 3-(5-chloropyridin-2-yl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.00871 Da
Monoisotopic Mass: 2.0
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]+	196.01599	136.3
[M+Na]+	217.99793	149.8
[M+NH4]+	213.04253	140.8
[M+K]+	233.97187	140.5
[M-H]-	194.00143	129.5
[M+Na-2H]-	215.98338	140.3
[M]+	195.00816	135.7
[M]-	195.00926	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.