CID 45789715

4-amino-6-bromo-2-(trifluoromethyl)quinoline-3-carbonitrile

Structural Information

Molecular Formula
C11H5BrF3N3
SMILES
C1=CC2=C(C=C1Br)C(=C(C(=N2)C(F)(F)F)C#N)N
InChI
InChI=1S/C11H5BrF3N3/c12-5-1-2-8-6(3-5)9(17)7(4-16)10(18-8)11(13,14)15/h1-3H,(H2,17,18)
InChIKey
VBMKWVWUHPZGBC-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-2-(trifluoromethyl)quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.96188 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.96916 160.2
[M+Na]+ 337.95110 175.2
[M-H]- 313.95460 160.4
[M+NH4]+ 332.99570 176.0
[M+K]+ 353.92504 161.2
[M+H-H2O]+ 297.95914 150.4
[M+HCOO]- 359.96008 174.9
[M+CH3COO]- 373.97573 213.9
[M+Na-2H]- 335.93655 165.3
[M]+ 314.96133 167.7
[M]- 314.96243 167.7
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

No patent data available for this compound.