CID 137029

(chloroethynyl)benzene

Structural Information

Molecular Formula
C8H5Cl
SMILES
C1=CC=C(C=C1)C#CCl
InChI
InChI=1S/C8H5Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H
InChIKey
GDWZLADUGAKASM-UHFFFAOYSA-N
Compound name
2-chloroethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

291
Patents

136.00798 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.01526 125.4
[M+Na]+ 158.99720 137.3
[M-H]- 135.00070 127.8
[M+NH4]+ 154.04180 145.8
[M+K]+ 174.97114 131.3
[M+H-H2O]+ 119.00524 115.3
[M+HCOO]- 181.00618 140.6
[M+CH3COO]- 195.02183 179.4
[M+Na-2H]- 156.98265 132.8
[M]+ 136.00743 120.9
[M]- 136.00853 120.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe