CID 136164

1-bromo-2,4-bis(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H3BrF6
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)Br
InChI
InChI=1S/C8H3BrF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
InChIKey
QDEJWLIKRLJYEK-UHFFFAOYSA-N
Compound name
1-bromo-2,4-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

274
Patents

291.93222 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.939496 155.7
[M+Na]+ 314.921438 169.5
[M-H]- 290.924944 155.4
[M+NH4]+ 309.966043 175.1
[M+K]+ 330.895378 157.0
[M+H-H2O]+ 274.929480 151.9
[M+HCOO]- 336.930421 168.7
[M+CH3COO]- 350.946071 196.8
[M+Na-2H]- 312.906886 160.7
[M]+ 291.93167142 165.8
[M]- 291.93276858 165.8
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