CID 82363273

1-(but-3-yn-1-yl)-2,4-dichlorobenzene

Structural Information

Molecular Formula
C10H8Cl2
SMILES
C#CCCC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C10H8Cl2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h1,5-7H,3-4H2
InChIKey
WVPQXNPWXQWQAE-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-2,4-dichlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.0003 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.00758 137.4
[M+Na]+ 220.98952 150.4
[M-H]- 196.99302 139.5
[M+NH4]+ 216.03412 156.4
[M+K]+ 236.96346 142.7
[M+H-H2O]+ 180.99756 128.2
[M+HCOO]- 242.99850 147.4
[M+CH3COO]- 257.01415 191.6
[M+Na-2H]- 218.97497 142.0
[M]+ 197.99975 135.2
[M]- 198.00085 135.2
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.