CID 2775627

261952-19-6

Structural Information

Molecular Formula
C9H8BrF3
SMILES
CC1=C(C=C(C=C1)CBr)C(F)(F)F
InChI
InChI=1S/C9H8BrF3/c1-6-2-3-7(5-10)4-8(6)9(11,12)13/h2-4H,5H2,1H3
InChIKey
DEGVSFJBDJUTBP-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1-methyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

251.97615 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.98343 147.1
[M+Na]+ 274.96537 160.1
[M-H]- 250.96887 150.2
[M+NH4]+ 270.00997 168.4
[M+K]+ 290.93931 148.2
[M+H-H2O]+ 234.97341 145.5
[M+HCOO]- 296.97435 164.5
[M+CH3COO]- 310.99000 191.6
[M+Na-2H]- 272.95082 153.2
[M]+ 251.97560 162.2
[M]- 251.97670 162.2
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