CID 2736346

6-(bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline

Structural Information

Molecular Formula
C11H6BrClF3N
SMILES
C1=CC2=C(C=C1CBr)C(=CC(=N2)C(F)(F)F)Cl
InChI
InChI=1S/C11H6BrClF3N/c12-5-6-1-2-9-7(3-6)8(13)4-10(17-9)11(14,15)16/h1-4H,5H2
InChIKey
SJBKLFYWXYFAGT-UHFFFAOYSA-N
Compound name
6-(bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

322.93243 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.93971 160.4
[M+Na]+ 345.92165 175.6
[M-H]- 321.92515 163.1
[M+NH4]+ 340.96625 179.7
[M+K]+ 361.89559 161.0
[M+H-H2O]+ 305.92969 158.6
[M+HCOO]- 367.93063 171.5
[M+CH3COO]- 381.94628 201.7
[M+Na-2H]- 343.90710 167.5
[M]+ 322.93188 178.1
[M]- 322.93298 178.1
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