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

1
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

patents stripe