CID 3078097

B 1552

Structural Information

Molecular Formula
C22H33N3O3S
SMILES
CC1=C(SC=N1)OCC(CN2CCN(CC2)C3=CC=CC=C3OCCC(C)C)O
InChI
InChI=1S/C22H33N3O3S/c1-17(2)8-13-27-21-7-5-4-6-20(21)25-11-9-24(10-12-25)14-19(26)15-28-22-18(3)23-16-29-22/h4-7,16-17,19,26H,8-15H2,1-3H3
InChIKey
XOJMWMAUAIMBTO-UHFFFAOYSA-N
Compound name
1-[4-[2-(3-methylbutoxy)phenyl]piperazin-1-yl]-3-[(4-methyl-1,3-thiazol-5-yl)oxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

419.22427 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.23155 201.3
[M+Na]+ 442.21349 210.9
[M+NH4]+ 437.25809 206.8
[M+K]+ 458.18743 204.9
[M-H]- 418.21699 203.9
[M+Na-2H]- 440.19894 205.5
[M]+ 419.22372 203.6
[M]- 419.22482 203.6
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

patents stripe