CID 11423778

1-(but-3-yn-1-yl)-3-chlorobenzene

Structural Information

Molecular Formula
C10H9Cl
SMILES
C#CCCC1=CC(=CC=C1)Cl
InChI
InChI=1S/C10H9Cl/c1-2-3-5-9-6-4-7-10(11)8-9/h1,4,6-8H,3,5H2
InChIKey
CCVLTFCFBTZPCN-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-3-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

164.03928 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04656 132.5
[M+Na]+ 187.02850 144.3
[M-H]- 163.03200 134.9
[M+NH4]+ 182.07310 152.1
[M+K]+ 203.00244 138.0
[M+H-H2O]+ 147.03654 122.3
[M+HCOO]- 209.03748 147.1
[M+CH3COO]- 223.05313 186.4
[M+Na-2H]- 185.01395 138.4
[M]+ 164.03873 129.0
[M]- 164.03983 129.0
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

patents stripe