CID 2778046

2-bromo-1,3,5-tris(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H2BrF9
SMILES
C1=C(C=C(C(=C1C(F)(F)F)Br)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H2BrF9/c10-6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H
InChIKey
VCOPASKQGGTLRF-UHFFFAOYSA-N
Compound name
2-bromo-1,3,5-tris(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

359.91962 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.92690 173.4
[M+Na]+ 382.90884 188.0
[M-H]- 358.91234 169.9
[M+NH4]+ 377.95344 190.0
[M+K]+ 398.88278 174.7
[M+H-H2O]+ 342.91688 167.2
[M+HCOO]- 404.91782 181.4
[M+CH3COO]- 418.93347 208.8
[M+Na-2H]- 380.89429 175.7
[M]+ 359.91907 179.0
[M]- 359.92017 179.0
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