CID 3078083

B 1396

Structural Information

Molecular Formula
C17H23N3O3S
SMILES
CC1=C(SC=N1)OCC(CN2CCN(CC2)C3=CC=CC=C3O)O
InChI
InChI=1S/C17H23N3O3S/c1-13-17(24-12-18-13)23-11-14(21)10-19-6-8-20(9-7-19)15-4-2-3-5-16(15)22/h2-5,12,14,21-22H,6-11H2,1H3
InChIKey
KUSBGSOMVGZSCU-UHFFFAOYSA-N
Compound name
2-[4-[2-hydroxy-3-[(4-methyl-1,3-thiazol-5-yl)oxy]propyl]piperazin-1-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.14603 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15331 180.5
[M+Na]+ 372.13525 185.7
[M-H]- 348.13875 183.3
[M+NH4]+ 367.17985 190.3
[M+K]+ 388.10919 180.6
[M+H-H2O]+ 332.14329 171.5
[M+HCOO]- 394.14423 189.7
[M+CH3COO]- 408.15988 188.5
[M+Na-2H]- 370.12070 177.4
[M]+ 349.14548 179.8
[M]- 349.14658 179.8
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.