CID 3078089

B 1489

Structural Information

Molecular Formula
C18H22F3N3O2S
SMILES
CC1=C(SC=N1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O
InChI
InChI=1S/C18H22F3N3O2S/c1-13-17(27-12-22-13)26-11-16(25)10-23-5-7-24(8-6-23)15-4-2-3-14(9-15)18(19,20)21/h2-4,9,12,16,25H,5-8,10-11H2,1H3
InChIKey
GTMYLJSVAIRUCR-UHFFFAOYSA-N
Compound name
1-[(4-methyl-1,3-thiazol-5-yl)oxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1385 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14578 191.5
[M+Na]+ 424.12772 198.6
[M+NH4]+ 419.17232 195.1
[M+K]+ 440.10166 193.8
[M-H]- 400.13122 189.3
[M+Na-2H]- 422.11317 194.3
[M]+ 401.13795 191.9
[M]- 401.13905 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.