CID 2778368

1-bromomethyl-4-methyl-2,3,5,6-tetrafluorobenzene

Structural Information

Molecular Formula
C8H5BrF4
SMILES
CC1=C(C(=C(C(=C1F)F)CBr)F)F
InChI
InChI=1S/C8H5BrF4/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3
InChIKey
JGBVMYAEIPKDQB-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

255.95108 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.95836 143.0
[M+Na]+ 278.94030 158.4
[M-H]- 254.94380 145.6
[M+NH4]+ 273.98490 164.6
[M+K]+ 294.91424 146.0
[M+H-H2O]+ 238.94834 140.6
[M+HCOO]- 300.94928 161.1
[M+CH3COO]- 314.96493 195.0
[M+Na-2H]- 276.92575 146.6
[M]+ 255.95053 158.0
[M]- 255.95163 158.0
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