CID 64534183

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

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-chloro-2-pyridinyl)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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.015986 136.8
[M+Na]+ 217.997928 148.5
[M-H]- 194.001434 137.7
[M+NH4]+ 213.042533 153.8
[M+K]+ 233.971868 143.8
[M+H-H2O]+ 178.005970 125.1
[M+HCOO]- 240.006911 150.0
[M+CH3COO]- 254.022561 187.6
[M+Na-2H]- 215.983376 141.8
[M]+ 195.00816142 134.3
[M]- 195.00925858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.