CID 60800221

1,2-dichloro-3-(3-chloroprop-1-yn-1-yl)benzene

Structural Information

Molecular Formula
C9H5Cl3
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C#CCCl
InChI
InChI=1S/C9H5Cl3/c10-6-2-4-7-3-1-5-8(11)9(7)12/h1,3,5H,6H2
InChIKey
TVLIWLDLWQLHJA-UHFFFAOYSA-N
Compound name
1,2-dichloro-3-(3-chloroprop-1-ynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.94568 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.95296 140.1
[M+Na]+ 240.93490 153.7
[M-H]- 216.93840 141.3
[M+NH4]+ 235.97950 158.4
[M+K]+ 256.90884 145.3
[M+H-H2O]+ 200.94294 131.8
[M+HCOO]- 262.94388 145.6
[M+CH3COO]- 276.95953 192.8
[M+Na-2H]- 238.92035 144.1
[M]+ 217.94513 137.6
[M]- 217.94623 137.6
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

No patent data available for this compound.