CID 455393

Chembl7712

Structural Information

Molecular Formula
C23H25F3N4O
SMILES
CC(C)NC1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C23H25F3N4O/c1-15(2)27-19-14-17(23(24,25)26)7-8-21(19)29-9-11-30(12-10-29)22(31)20-13-16-5-3-4-6-18(16)28-20/h3-8,13-15,27-28H,9-12H2,1-2H3
InChIKey
MCQVEOOPWVWIGB-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-[4-[2-(propan-2-ylamino)-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.19806 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20534 202.8
[M+Na]+ 453.18728 208.4
[M-H]- 429.19078 204.1
[M+NH4]+ 448.23188 209.8
[M+K]+ 469.16122 200.5
[M+H-H2O]+ 413.19532 189.6
[M+HCOO]- 475.19626 212.0
[M+CH3COO]- 489.21191 208.7
[M+Na-2H]- 451.17273 201.0
[M]+ 430.19751 195.5
[M]- 430.19861 195.5
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.