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]+ 181.04148 135.6
[M+Na]+ 203.02342 147.5
[M-H]- 179.02692 138.0
[M+NH4]+ 198.06802 154.7
[M+K]+ 218.99736 141.7
[M+H-H2O]+ 163.03146 125.2
[M+HCOO]- 225.03240 150.4
[M+CH3COO]- 239.04805 186.9
[M+Na-2H]- 201.00887 141.4
[M]+ 180.03365 133.3
[M]- 180.03475 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.