CID 459730

6-(2,5-dimethylpyrrol-1-yl)-7-(trifluoromethyl)quinoline

Structural Information

Molecular Formula
C16H13F3N2
SMILES
CC1=CC=C(N1C2=C(C=C3C(=C2)C=CC=N3)C(F)(F)F)C
InChI
InChI=1S/C16H13F3N2/c1-10-5-6-11(2)21(10)15-8-12-4-3-7-20-14(12)9-13(15)16(17,18)19/h3-9H,1-2H3
InChIKey
GARRTSODMJAOFQ-UHFFFAOYSA-N
Compound name
6-(2,5-dimethylpyrrol-1-yl)-7-(trifluoromethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1031 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11038 164.4
[M+Na]+ 313.09232 177.1
[M-H]- 289.09582 167.0
[M+NH4]+ 308.13692 180.9
[M+K]+ 329.06626 170.5
[M+H-H2O]+ 273.10036 153.9
[M+HCOO]- 335.10130 182.6
[M+CH3COO]- 349.11695 176.5
[M+Na-2H]- 311.07777 168.5
[M]+ 290.10255 164.0
[M]- 290.10365 164.0
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

No patent data available for this compound.