CID 61808733

1-chloro-3-(3-chloroprop-1-yn-1-yl)benzene

Structural Information

Molecular Formula
C9H6Cl2
SMILES
C1=CC(=CC(=C1)Cl)C#CCCl
InChI
InChI=1S/C9H6Cl2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7H,6H2
InChIKey
CHSCILWMGQTFMZ-UHFFFAOYSA-N
Compound name
1-chloro-3-(3-chloroprop-1-ynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.98465 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99193 134.7
[M+Na]+ 206.97387 147.5
[M-H]- 182.97737 136.7
[M+NH4]+ 202.01847 154.1
[M+K]+ 222.94781 139.9
[M+H-H2O]+ 166.98191 125.5
[M+HCOO]- 228.98285 145.1
[M+CH3COO]- 242.99850 186.8
[M+Na-2H]- 204.95932 140.3
[M]+ 183.98410 131.8
[M]- 183.98520 131.8
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.