CID 164913793

1-bromo-4-ethynyl-2,3-difluorobenzene

Structural Information

Molecular Formula
C8H3BrF2
SMILES
C#CC1=C(C(=C(C=C1)Br)F)F
InChI
InChI=1S/C8H3BrF2/c1-2-5-3-4-6(9)8(11)7(5)10/h1,3-4H
InChIKey
KNDZVNMYJDTNRU-UHFFFAOYSA-N
Compound name
1-bromo-4-ethynyl-2,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

215.93861 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.94589 129.2
[M+Na]+ 238.92783 145.2
[M-H]- 214.93133 131.4
[M+NH4]+ 233.97243 149.5
[M+K]+ 254.90177 132.6
[M+H-H2O]+ 198.93587 122.8
[M+HCOO]- 260.93681 146.7
[M+CH3COO]- 274.95246 193.6
[M+Na-2H]- 236.91328 135.2
[M]+ 215.93806 138.9
[M]- 215.93916 138.9
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