CID 3078099

B 1562

Structural Information

Molecular Formula
C22H33N3O3S
SMILES
CC1=C(SC=N1)OCC(CN2CCN(CC2)C3=CC=CC=C3OCC(C)(C)C)O
InChI
InChI=1S/C22H33N3O3S/c1-17-21(29-16-23-17)27-14-18(26)13-24-9-11-25(12-10-24)19-7-5-6-8-20(19)28-15-22(2,3)4/h5-8,16,18,26H,9-15H2,1-4H3
InChIKey
CXFPZQXBPFKEOQ-UHFFFAOYSA-N
Compound name
1-[4-[2-(2,2-dimethylpropoxy)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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.23155 203.2
[M+Na]+ 442.21349 206.8
[M-H]- 418.21699 206.8
[M+NH4]+ 437.25809 210.9
[M+K]+ 458.18743 202.2
[M+H-H2O]+ 402.22153 193.6
[M+HCOO]- 464.22247 210.6
[M+CH3COO]- 478.23812 221.8
[M+Na-2H]- 440.19894 199.1
[M]+ 419.22372 205.3
[M]- 419.22482 205.3
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