CID 463830

2-(4-phenylpiperazin-1-yl)ethyl 2-(4,6-dimethyl-3-oxo-isothiazolo[5,4-b]pyridin-2-yl)acetate

Structural Information

Molecular Formula
C22H26N4O3S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(=O)OCCN3CCN(CC3)C4=CC=CC=C4)C
InChI
InChI=1S/C22H26N4O3S/c1-16-14-17(2)23-21-20(16)22(28)26(30-21)15-19(27)29-13-12-24-8-10-25(11-9-24)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
InChIKey
FUILIPHDTFDGGK-UHFFFAOYSA-N
Compound name
2-(4-phenylpiperazin-1-yl)ethyl 2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.17258 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17986 202.7
[M+Na]+ 449.16180 211.1
[M-H]- 425.16530 208.3
[M+NH4]+ 444.20640 210.6
[M+K]+ 465.13574 204.4
[M+H-H2O]+ 409.16984 192.1
[M+HCOO]- 471.17078 213.2
[M+CH3COO]- 485.18643 210.7
[M+Na-2H]- 447.14725 200.1
[M]+ 426.17203 207.0
[M]- 426.17313 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.