CID 3078055

B 1430

Structural Information

Molecular Formula
C16H21N3O2S
SMILES
CC1=C(SC=N1)OCCN2CCN(CC2)C3=CC=CC=C3O
InChI
InChI=1S/C16H21N3O2S/c1-13-16(22-12-17-13)21-11-10-18-6-8-19(9-7-18)14-4-2-3-5-15(14)20/h2-5,12,20H,6-11H2,1H3
InChIKey
BYGJALMSFSOYMD-UHFFFAOYSA-N
Compound name
2-[4-[2-[(4-methyl-1,3-thiazol-5-yl)oxy]ethyl]piperazin-1-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

319.13544 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14272 174.3
[M+Na]+ 342.12466 186.5
[M+NH4]+ 337.16926 181.6
[M+K]+ 358.09860 179.4
[M-H]- 318.12816 178.0
[M+Na-2H]- 340.11011 180.7
[M]+ 319.13489 177.4
[M]- 319.13599 177.4
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