CID 44119622

3,4-dichlorophenylacetylene

Structural Information

Molecular Formula
C8H4Cl2
SMILES
C#CC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C8H4Cl2/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
InChIKey
MJHFEHXRVNTQIL-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

169.96901 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.97629 129.3
[M+Na]+ 192.95823 143.1
[M-H]- 168.96173 131.7
[M+NH4]+ 188.00283 149.3
[M+K]+ 208.93217 135.9
[M+H-H2O]+ 152.96627 120.5
[M+HCOO]- 214.96721 140.0
[M+CH3COO]- 228.98286 186.3
[M+Na-2H]- 190.94368 134.9
[M]+ 169.96846 126.5
[M]- 169.96956 126.5
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