CID 66424476

3-(3-chloroprop-1-yn-1-yl)-5-fluorobenzonitrile

Structural Information

Molecular Formula
C10H5ClFN
SMILES
C1=C(C=C(C=C1C#N)F)C#CCCl
InChI
InChI=1S/C10H5ClFN/c11-3-1-2-8-4-9(7-13)6-10(12)5-8/h4-6H,3H2
InChIKey
QGECMHUOPNYHQJ-UHFFFAOYSA-N
Compound name
3-(3-chloroprop-1-ynyl)-5-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.00946 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.01674 146.5
[M+Na]+ 215.99868 158.7
[M-H]- 192.00218 148.9
[M+NH4]+ 211.04328 160.4
[M+K]+ 231.97262 152.4
[M+H-H2O]+ 176.00672 132.8
[M+HCOO]- 238.00766 155.0
[M+CH3COO]- 252.02331 211.3
[M+Na-2H]- 213.98413 149.0
[M]+ 193.00891 139.0
[M]- 193.01001 139.0
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.