CID 112756284

1-(4-chloro-2-fluorophenyl)prop-2-yn-1-ol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

184.00912 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.016396 132.8
[M+Na]+ 206.998338 145.0
[M-H]- 183.001844 133.2
[M+NH4]+ 202.042943 151.1
[M+K]+ 222.972278 138.9
[M+H-H2O]+ 167.006380 122.4
[M+HCOO]- 229.007321 144.8
[M+CH3COO]- 243.022971 187.1
[M+Na-2H]- 204.983786 136.5
[M]+ 184.00857142 127.4
[M]- 184.00966858 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

patents stripe