CID 11638835

401567-76-8

Structural Information

Molecular Formula
C15H13F6N3
SMILES
C1CN(CCN1)C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H13F6N3/c16-14(17,18)10-3-1-2-9-11(24-6-4-22-5-7-24)8-12(15(19,20)21)23-13(9)10/h1-3,8,22H,4-7H2
InChIKey
MIGQWBMOCOHDID-UHFFFAOYSA-N
Compound name
4-piperazin-1-yl-2,8-bis(trifluoromethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

349.10138 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10866 180.4
[M+Na]+ 372.09060 188.7
[M-H]- 348.09410 174.4
[M+NH4]+ 367.13520 189.5
[M+K]+ 388.06454 180.8
[M+H-H2O]+ 332.09864 165.9
[M+HCOO]- 394.09958 184.4
[M+CH3COO]- 408.11523 208.9
[M+Na-2H]- 370.07605 182.9
[M]+ 349.10083 167.1
[M]- 349.10193 167.1
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