CID 126697666

2086257-77-2

Structural Information

Molecular Formula
C21H23ClF3N3O3
SMILES
C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C(CC(=O)NC3=CC=C(C=C3)Cl)CO
InChI
InChI=1S/C21H23ClF3N3O3/c22-15-1-3-16(4-2-15)26-20(30)13-18(14-29)28-11-9-27(10-12-28)17-5-7-19(8-6-17)31-21(23,24)25/h1-8,18,29H,9-14H2,(H,26,30)
InChIKey
QYSQXVAEFPWMEM-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-4-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

457.138 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.14528 202.9
[M+Na]+ 480.12722 206.8
[M-H]- 456.13072 203.4
[M+NH4]+ 475.17182 207.9
[M+K]+ 496.10116 200.2
[M+H-H2O]+ 440.13526 190.0
[M+HCOO]- 502.13620 208.2
[M+CH3COO]- 516.15185 229.0
[M+Na-2H]- 478.11267 201.7
[M]+ 457.13745 198.2
[M]- 457.13855 198.2
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