CID 60202951

1-(3-chloroprop-1-yn-1-yl)-4-fluorobenzene

Structural Information

Molecular Formula
C9H6ClF
SMILES
C1=CC(=CC=C1C#CCCl)F
InChI
InChI=1S/C9H6ClF/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,7H2
InChIKey
IBSVDPJVBSNJLT-UHFFFAOYSA-N
Compound name
1-(3-chloroprop-1-ynyl)-4-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.0142 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02148 129.5
[M+Na]+ 191.00342 141.7
[M-H]- 167.00692 130.7
[M+NH4]+ 186.04802 148.9
[M+K]+ 206.97736 135.3
[M+H-H2O]+ 151.01146 118.5
[M+HCOO]- 213.01240 143.4
[M+CH3COO]- 227.02805 184.9
[M+Na-2H]- 188.98887 135.4
[M]+ 168.01365 124.5
[M]- 168.01475 124.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.