CID 2737573

239087-08-2

Structural Information

Molecular Formula
C8H5BrF4
SMILES
C1=CC(=C(C(=C1)F)CBr)C(F)(F)F
InChI
InChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
InChIKey
RINUERVPFANASB-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

439
Patents

255.95108 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.95836 146.5
[M+Na]+ 278.94030 159.9
[M-H]- 254.94380 148.4
[M+NH4]+ 273.98490 167.5
[M+K]+ 294.91424 147.8
[M+H-H2O]+ 238.94834 144.2
[M+HCOO]- 300.94928 163.2
[M+CH3COO]- 314.96493 191.5
[M+Na-2H]- 276.92575 152.4
[M]+ 255.95053 160.0
[M]- 255.95163 160.0
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