CID 108401826

1-bromo-2-ethynyl-4-fluorobenzene

Structural Information

Molecular Formula
C8H4BrF
SMILES
C#CC1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C8H4BrF/c1-2-6-5-7(10)3-4-8(6)9/h1,3-5H
InChIKey
AOYQTHKVWSCVIP-UHFFFAOYSA-N
Compound name
1-bromo-2-ethynyl-4-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

197.94804 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.95532 127.9
[M+Na]+ 220.93726 143.2
[M-H]- 196.94076 131.0
[M+NH4]+ 215.98186 148.7
[M+K]+ 236.91120 130.8
[M+H-H2O]+ 180.94530 122.2
[M+HCOO]- 242.94624 146.3
[M+CH3COO]- 256.96189 190.3
[M+Na-2H]- 218.92271 135.0
[M]+ 197.94749 138.3
[M]- 197.94859 138.3
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