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

201
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

literature stripe

Patent stripe

patents stripe