CID 594535

1997-80-4

Structural Information

Molecular Formula
C9H8BrF3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CCBr
InChI
InChI=1S/C9H8BrF3/c10-5-4-7-2-1-3-8(6-7)9(11,12)13/h1-3,6H,4-5H2
InChIKey
AZLYAPKPZBXCGX-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

224
Patents

251.97615 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98343 147.8
[M+Na]+ 274.96537 160.0
[M-H]- 250.96887 150.6
[M+NH4]+ 270.00997 168.8
[M+K]+ 290.93931 148.1
[M+H-H2O]+ 234.97341 146.1
[M+HCOO]- 296.97435 165.3
[M+CH3COO]- 310.99000 190.6
[M+Na-2H]- 272.95082 154.6
[M]+ 251.97560 162.6
[M]- 251.97670 162.6
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