CID 67988

2-bromo-1-chloro-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H3BrClF3
SMILES
C1=CC(=C(C=C1C(F)(F)F)Br)Cl
InChI
InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
InChIKey
APSISOSWYXCEQX-UHFFFAOYSA-N
Compound name
2-bromo-1-chloro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

341
Patents

257.90588 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.91316 141.6
[M+Na]+ 280.89510 156.5
[M-H]- 256.89860 144.9
[M+NH4]+ 275.93970 163.6
[M+K]+ 296.86904 143.0
[M+H-H2O]+ 240.90314 141.2
[M+HCOO]- 302.90408 155.4
[M+CH3COO]- 316.91973 189.6
[M+Na-2H]- 278.88055 148.7
[M]+ 257.90533 158.0
[M]- 257.90643 158.0
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