CID 165942516

1,4-dichloro-2-ethynyl-5-fluorobenzene

Structural Information

Molecular Formula
C8H3Cl2F
SMILES
C#CC1=CC(=C(C=C1Cl)F)Cl
InChI
InChI=1S/C8H3Cl2F/c1-2-5-3-7(10)8(11)4-6(5)9/h1,3-4H
InChIKey
DTIDIYKIODFNBX-UHFFFAOYSA-N
Compound name
1,4-dichloro-2-ethynyl-5-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.95958 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.966856 128.5
[M+Na]+ 210.948798 142.9
[M-H]- 186.952304 129.9
[M+NH4]+ 205.993403 148.0
[M+K]+ 226.922738 135.6
[M+H-H2O]+ 170.956840 119.1
[M+HCOO]- 232.957781 138.3
[M+CH3COO]- 246.973431 189.6
[M+Na-2H]- 208.934246 133.1
[M]+ 187.95903142 125.0
[M]- 187.96012858 125.0
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.