CID 57010072

1-chloro-2-ethynyl-3-fluorobenzene

Structural Information

Molecular Formula
C8H4ClF
SMILES
C#CC1=C(C=CC=C1Cl)F
InChI
InChI=1S/C8H4ClF/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKey
WOXZDKIPMCBQJL-UHFFFAOYSA-N
Compound name
1-chloro-2-ethynyl-3-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

153.99855 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00583 124.0
[M+Na]+ 176.98777 137.2
[M-H]- 152.99127 125.6
[M+NH4]+ 172.03237 144.1
[M+K]+ 192.96171 131.2
[M+H-H2O]+ 136.99581 113.5
[M+HCOO]- 198.99675 138.2
[M+CH3COO]- 213.01240 184.3
[M+Na-2H]- 174.97322 129.8
[M]+ 153.99800 119.2
[M]- 153.99910 119.2
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