CID 165947567

1,2-dichloro-5-ethynyl-3-fluorobenzene

Structural Information

Molecular Formula
C8H3Cl2F
SMILES
C#CC1=CC(=C(C(=C1)Cl)Cl)F
InChI
InChI=1S/C8H3Cl2F/c1-2-5-3-6(9)8(10)7(11)4-5/h1,3-4H
InChIKey
RSFZWRMUBSBQJJ-UHFFFAOYSA-N
Compound name
1,2-dichloro-5-ethynyl-3-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]+ 188.96686 128.5
[M+Na]+ 210.94880 142.9
[M-H]- 186.95230 129.9
[M+NH4]+ 205.99340 148.0
[M+K]+ 226.92274 135.6
[M+H-H2O]+ 170.95684 119.1
[M+HCOO]- 232.95778 138.3
[M+CH3COO]- 246.97343 189.6
[M+Na-2H]- 208.93425 133.1
[M]+ 187.95903 125.0
[M]- 187.96013 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.