CID 12660828

(4-chlorobut-2-yn-1-yl)benzene

Structural Information

Molecular Formula
C10H9Cl
SMILES
C1=CC=C(C=C1)CC#CCCl
InChI
InChI=1S/C10H9Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,8-9H2
InChIKey
QOAXGOBVOSDRLE-UHFFFAOYSA-N
Compound name
4-chlorobut-2-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

164.03928 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04656 133.9
[M+Na]+ 187.02850 145.0
[M-H]- 163.03200 135.9
[M+NH4]+ 182.07310 153.3
[M+K]+ 203.00244 138.6
[M+H-H2O]+ 147.03654 123.4
[M+HCOO]- 209.03748 148.4
[M+CH3COO]- 223.05313 184.2
[M+Na-2H]- 185.01395 140.3
[M]+ 164.03873 129.9
[M]- 164.03983 129.9
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