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]+ 165.046556 132.5
[M+Na]+ 187.028498 144.3
[M-H]- 163.032004 134.9
[M+NH4]+ 182.073103 152.1
[M+K]+ 203.002438 138.0
[M+H-H2O]+ 147.036540 122.3
[M+HCOO]- 209.037481 147.1
[M+CH3COO]- 223.053131 186.4
[M+Na-2H]- 185.013946 138.4
[M]+ 164.03873142 129.0
[M]- 164.03982858 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