CID 91884023

1,3-bis(bromomethyl)-5-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H7Br2F3
SMILES
C1=C(C=C(C=C1CBr)C(F)(F)F)CBr
InChI
InChI=1S/C9H7Br2F3/c10-4-6-1-7(5-11)3-8(2-6)9(12,13)14/h1-3H,4-5H2
InChIKey
CMBMHSJAXXBWOL-UHFFFAOYSA-N
Compound name
1,3-bis(bromomethyl)-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.88666 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.893936 154.8
[M+Na]+ 352.875878 166.6
[M-H]- 328.879384 158.8
[M+NH4]+ 347.920483 173.2
[M+K]+ 368.849818 150.1
[M+H-H2O]+ 312.883920 161.2
[M+HCOO]- 374.884861 167.6
[M+CH3COO]- 388.900511 207.7
[M+Na-2H]- 350.861326 160.2
[M]+ 329.88611142 185.7
[M]- 329.88720858 185.7
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.