CID 91883742

1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

251.97615 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.983426 147.1
[M+Na]+ 274.965368 160.1
[M-H]- 250.968874 150.2
[M+NH4]+ 270.009973 168.4
[M+K]+ 290.939308 148.2
[M+H-H2O]+ 234.973410 145.5
[M+HCOO]- 296.974351 164.5
[M+CH3COO]- 310.990001 191.6
[M+Na-2H]- 272.950816 153.2
[M]+ 251.97560142 162.2
[M]- 251.97669858 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

No literature data available for this compound.

Patent stripe

patents stripe