CID 13823547

1,3-dichloro-5-ethynylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

169.96901 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

patents stripe