CID 82108

1,4-dibromo-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H3Br2F3
SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)Br
InChI
InChI=1S/C7H3Br2F3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
InChIKey
VWKFJAOCLPPQGR-UHFFFAOYSA-N
Compound name
1,4-dibromo-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

301.85535 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.862626 146.3
[M+Na]+ 324.844568 158.8
[M-H]- 300.848074 150.6
[M+NH4]+ 319.889173 165.6
[M+K]+ 340.818508 142.7
[M+H-H2O]+ 284.852610 153.1
[M+HCOO]- 346.853551 159.7
[M+CH3COO]- 360.869201 203.2
[M+Na-2H]- 322.830016 152.7
[M]+ 301.85480142 176.7
[M]- 301.85589858 176.7
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