CID 60799860

1-(3-chloroprop-1-yn-1-yl)-3-methoxybenzene

Structural Information

Molecular Formula
C10H9ClO
SMILES
COC1=CC=CC(=C1)C#CCCl
InChI
InChI=1S/C10H9ClO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8H,7H2,1H3
InChIKey
HDJPUYBIGWKQHE-UHFFFAOYSA-N
Compound name
1-(3-chloroprop-1-ynyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0342 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.041476 135.6
[M+Na]+ 203.023418 147.5
[M-H]- 179.026924 138.0
[M+NH4]+ 198.068023 154.7
[M+K]+ 218.997358 141.7
[M+H-H2O]+ 163.031460 125.2
[M+HCOO]- 225.032401 150.4
[M+CH3COO]- 239.048051 186.9
[M+Na-2H]- 201.008866 141.4
[M]+ 180.03365142 133.3
[M]- 180.03474858 133.3
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.