CID 50998794

4-chloro-1-ethynyl-2-fluorobenzene

Structural Information

Molecular Formula
C8H4ClF
SMILES
C#CC1=C(C=C(C=C1)Cl)F
InChI
InChI=1S/C8H4ClF/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H
InChIKey
IAEDSXZJJWHQQP-UHFFFAOYSA-N
Compound name
4-chloro-1-ethynyl-2-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

153.99855 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.005826 124.0
[M+Na]+ 176.987768 137.2
[M-H]- 152.991274 125.6
[M+NH4]+ 172.032373 144.1
[M+K]+ 192.961708 131.2
[M+H-H2O]+ 136.995810 113.5
[M+HCOO]- 198.996751 138.2
[M+CH3COO]- 213.012401 184.3
[M+Na-2H]- 174.973216 129.8
[M]+ 153.99800142 119.2
[M]- 153.99909858 119.2
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

patents stripe