CID 585995

1-chloro-2-ethynylbenzene

Structural Information

Molecular Formula
C8H5Cl
SMILES
C#CC1=CC=CC=C1Cl
InChI
InChI=1S/C8H5Cl/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChIKey
DGLHLIWXYSGYBI-UHFFFAOYSA-N
Compound name
1-chloro-2-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

822
Patents

136.00798 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.01526 124.4
[M+Na]+ 158.99720 136.9
[M-H]- 135.00070 127.0
[M+NH4]+ 154.04180 144.9
[M+K]+ 174.97114 131.1
[M+H-H2O]+ 119.00524 114.5
[M+HCOO]- 181.00618 139.5
[M+CH3COO]- 195.02183 181.0
[M+Na-2H]- 156.98265 131.2
[M]+ 136.00743 120.2
[M]- 136.00853 120.2
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