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

6
Patents

419.22427 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.231546 201.4
[M+Na]+ 442.213488 204.2
[M-H]- 418.216994 204.7
[M+NH4]+ 437.258093 208.8
[M+K]+ 458.187428 199.6
[M+H-H2O]+ 402.221530 191.2
[M+HCOO]- 464.222471 209.3
[M+CH3COO]- 478.238121 222.7
[M+Na-2H]- 440.198936 195.3
[M]+ 419.22372142 203.5
[M]- 419.22481858 203.5
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