CID 53402507

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

Structural Information

Molecular Formula
C10H7BrF6
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)CCBr
InChI
InChI=1S/C10H7BrF6/c11-4-3-6-1-2-7(9(12,13)14)5-8(6)10(15,16)17/h1-2,5H,3-4H2
InChIKey
WAIXOYWTUCQNDH-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-2,4-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

319.96353 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.97081 165.3
[M+Na]+ 342.95275 178.3
[M-H]- 318.95625 164.6
[M+NH4]+ 337.99735 183.6
[M+K]+ 358.92669 165.3
[M+H-H2O]+ 302.96079 161.1
[M+HCOO]- 364.96173 177.7
[M+CH3COO]- 378.97738 202.3
[M+Na-2H]- 340.93820 169.2
[M]+ 319.96298 176.0
[M]- 319.96408 176.0
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