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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01599 136.8
[M+Na]+ 217.99793 148.5
[M-H]- 194.00143 137.7
[M+NH4]+ 213.04253 153.8
[M+K]+ 233.97187 143.8
[M+H-H2O]+ 178.00597 125.1
[M+HCOO]- 240.00691 150.0
[M+CH3COO]- 254.02256 187.6
[M+Na-2H]- 215.98338 141.8
[M]+ 195.00816 134.3
[M]- 195.00926 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.