CID 2775634

69902-83-6

Structural Information

Molecular Formula
C8H6BrF3
SMILES
CC1=C(C=CC=C1Br)C(F)(F)F
InChI
InChI=1S/C8H6BrF3/c1-5-6(8(10,11)12)3-2-4-7(5)9/h2-4H,1H3
InChIKey
OYFKTZQGAWXNTI-UHFFFAOYSA-N
Compound name
1-bromo-2-methyl-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
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

literature stripe

Patent stripe

patents stripe