CID 3055243

72141-43-6

Structural Information

Molecular Formula
C21H19F3N4O
SMILES
C1CN(CCN1)C(=O)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F
InChI
InChI=1S/C21H19F3N4O/c22-21(23,24)15-3-6-17-18(7-8-26-19(17)13-15)27-16-4-1-14(2-5-16)20(29)28-11-9-25-10-12-28/h1-8,13,25H,9-12H2,(H,26,27)
InChIKey
QLOJSDFOYLGRGV-UHFFFAOYSA-N
Compound name
piperazin-1-yl-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

400.1511 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15838 194.6
[M+Na]+ 423.14032 199.7
[M-H]- 399.14382 194.7
[M+NH4]+ 418.18492 200.3
[M+K]+ 439.11426 191.2
[M+H-H2O]+ 383.14836 180.2
[M+HCOO]- 445.14930 203.0
[M+CH3COO]- 459.16495 200.1
[M+Na-2H]- 421.12577 197.4
[M]+ 400.15055 184.3
[M]- 400.15165 184.3
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