CID 129030973

3-iodo-5-(trifluoromethyl)benzyl bromide

Structural Information

Molecular Formula
C8H5BrF3I
SMILES
C1=C(C=C(C=C1C(F)(F)F)I)CBr
InChI
InChI=1S/C8H5BrF3I/c9-4-5-1-6(8(10,11)12)3-7(13)2-5/h1-3H,4H2
InChIKey
SSBWCUOPXYPYNB-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

363.85715 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.86443 153.6
[M+Na]+ 386.84637 159.8
[M-H]- 362.84987 150.1
[M+NH4]+ 381.89097 169.8
[M+K]+ 402.82031 153.8
[M+H-H2O]+ 346.85441 148.4
[M+HCOO]- 408.85535 166.5
[M+CH3COO]- 422.87100 199.1
[M+Na-2H]- 384.83182 148.6
[M]+ 363.85660 165.2
[M]- 363.85770 165.2
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

patents stripe