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

30
Patents

164.03928 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.046556 133.9
[M+Na]+ 187.028498 145.0
[M-H]- 163.032004 135.9
[M+NH4]+ 182.073103 153.3
[M+K]+ 203.002438 138.6
[M+H-H2O]+ 147.036540 123.4
[M+HCOO]- 209.037481 148.4
[M+CH3COO]- 223.053131 184.2
[M+Na-2H]- 185.013946 140.3
[M]+ 164.03873142 129.9
[M]- 164.03982858 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