CID 2812406

Chembl194211

Structural Information

Molecular Formula
C22H26F3N3O
SMILES
CC1(CCC2=C(O1)C=CC(=C2)CN3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C
InChI
InChI=1S/C22H26F3N3O/c1-21(2)8-7-17-13-16(3-5-19(17)29-21)15-27-9-11-28(12-10-27)20-6-4-18(14-26-20)22(23,24)25/h3-6,13-14H,7-12,15H2,1-2H3
InChIKey
DWUNZSYLCFDBMA-UHFFFAOYSA-N
Compound name
1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

405.2028 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.21008 203.1
[M+Na]+ 428.19202 209.2
[M-H]- 404.19552 204.8
[M+NH4]+ 423.23662 210.7
[M+K]+ 444.16596 203.3
[M+H-H2O]+ 388.20006 187.8
[M+HCOO]- 450.20100 208.6
[M+CH3COO]- 464.21665 208.9
[M+Na-2H]- 426.17747 204.0
[M]+ 405.20225 195.1
[M]- 405.20335 195.1
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.