CID 15021002

B 1431

Structural Information

Molecular Formula
C21H31N3O3S
SMILES
CC1=C(SC=N1)OCC(CN2CCN(CC2)C3=CC=CC=C3OCC(C)C)O
InChI
InChI=1S/C21H31N3O3S/c1-16(2)13-26-20-7-5-4-6-19(20)24-10-8-23(9-11-24)12-18(25)14-27-21-17(3)22-15-28-21/h4-7,15-16,18,25H,8-14H2,1-3H3
InChIKey
LECBNBXAERPGKN-UHFFFAOYSA-N
Compound name
1-[4-[2-(2-methylpropoxy)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

5
Patents

405.20862 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.21590 197.3
[M+Na]+ 428.19784 200.6
[M-H]- 404.20134 200.8
[M+NH4]+ 423.24244 205.3
[M+K]+ 444.17178 196.2
[M+H-H2O]+ 388.20588 187.3
[M+HCOO]- 450.20682 205.5
[M+CH3COO]- 464.22247 219.9
[M+Na-2H]- 426.18329 191.6
[M]+ 405.20807 199.1
[M]- 405.20917 199.1
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