CID 2812410

Maybridge4_001408

Structural Information

Molecular Formula
C22H25ClF3N3O
SMILES
CC1(CCC2=C(O1)C=CC(=C2)CN3CCN(CC3)C4=C(C=C(C=N4)C(F)(F)F)Cl)C
InChI
InChI=1S/C22H25ClF3N3O/c1-21(2)6-5-16-11-15(3-4-19(16)30-21)14-28-7-9-29(10-8-28)20-18(23)12-17(13-27-20)22(24,25)26/h3-4,11-13H,5-10,14H2,1-2H3
InChIKey
WIFSRGUDXNZYNH-UHFFFAOYSA-N
Compound name
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

439.16382 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17110 208.3
[M+Na]+ 462.15304 216.0
[M-H]- 438.15654 210.1
[M+NH4]+ 457.19764 215.7
[M+K]+ 478.12698 208.9
[M+H-H2O]+ 422.16108 193.3
[M+HCOO]- 484.16202 209.2
[M+CH3COO]- 498.17767 214.1
[M+Na-2H]- 460.13849 208.2
[M]+ 439.16327 203.1
[M]- 439.16437 203.1
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

No patent data available for this compound.