CID 28740

Acetophenone, 2-(4-(2-thiazolyl)piperazinyl)-3',4',5'-trimethoxy-, dihydrochloride

Structural Information

Molecular Formula
C18H23N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CN2CCN(CC2)C3=NC=CS3
InChI
InChI=1S/C18H23N3O4S/c1-23-15-10-13(11-16(24-2)17(15)25-3)14(22)12-20-5-7-21(8-6-20)18-19-4-9-26-18/h4,9-11H,5-8,12H2,1-3H3
InChIKey
NCTUKRHBMOIXJV-UHFFFAOYSA-N
Compound name
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.14093 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14821 187.8
[M+Na]+ 400.13015 194.2
[M-H]- 376.13365 193.6
[M+NH4]+ 395.17475 197.8
[M+K]+ 416.10409 190.7
[M+H-H2O]+ 360.13819 178.1
[M+HCOO]- 422.13913 199.9
[M+CH3COO]- 436.15478 215.3
[M+Na-2H]- 398.11560 184.3
[M]+ 377.14038 192.0
[M]- 377.14148 192.0
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.