CID 131208830

1-(2-chloro-5-fluorophenyl)prop-2-yn-1-ol

Structural Information

Molecular Formula
C9H6ClFO
SMILES
C#CC(C1=C(C=CC(=C1)F)Cl)O
InChI
InChI=1S/C9H6ClFO/c1-2-9(12)7-5-6(11)3-4-8(7)10/h1,3-5,9,12H
InChIKey
CHHRDKDJIKCAKK-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-fluorophenyl)prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.00912 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.01640 132.8
[M+Na]+ 206.99834 145.0
[M-H]- 183.00184 133.2
[M+NH4]+ 202.04294 151.1
[M+K]+ 222.97228 138.9
[M+H-H2O]+ 167.00638 122.4
[M+HCOO]- 229.00732 144.8
[M+CH3COO]- 243.02297 187.1
[M+Na-2H]- 204.98379 136.5
[M]+ 184.00857 127.4
[M]- 184.00967 127.4
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.