CID 45594309

944268-56-8

Structural Information

Molecular Formula
C8H6BrF3
SMILES
CC1=C(C(=CC=C1)Br)C(F)(F)F
InChI
InChI=1S/C8H6BrF3/c1-5-3-2-4-6(9)7(5)8(10,11)12/h2-4H,1H3
InChIKey
BGTQSQRDRWEFPU-UHFFFAOYSA-N
Compound name
1-bromo-3-methyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

237.9605 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.96778 142.3
[M+Na]+ 260.94972 155.7
[M-H]- 236.95322 145.6
[M+NH4]+ 255.99432 164.1
[M+K]+ 276.92366 144.1
[M+H-H2O]+ 220.95776 141.0
[M+HCOO]- 282.95870 160.1
[M+CH3COO]- 296.97435 188.8
[M+Na-2H]- 258.93517 149.0
[M]+ 237.95995 157.1
[M]- 237.96105 157.1
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