CID 127137

76437-40-6

Structural Information

Molecular Formula
C8H2BrF7
SMILES
C(C1=C(C(=C(C(=C1F)F)C(F)(F)F)F)F)Br
InChI
InChI=1S/C8H2BrF7/c9-1-2-4(10)6(12)3(8(14,15)16)7(13)5(2)11/h1H2
InChIKey
WKPYRDRWTNJBQI-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

225
Patents

309.92282 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.93010 157.1
[M+Na]+ 332.91204 172.9
[M-H]- 308.91554 156.1
[M+NH4]+ 327.95664 176.3
[M+K]+ 348.88598 159.6
[M+H-H2O]+ 292.92008 152.3
[M+HCOO]- 354.92102 170.4
[M+CH3COO]- 368.93667 202.9
[M+Na-2H]- 330.89749 158.9
[M]+ 309.92227 167.4
[M]- 309.92337 167.4
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

No patent data available for this compound.