CID 463817

2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4,6-dimethyl-isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C21H26N4O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CN3CCN(CC3)C4=CC=CC=C4)O)C
InChI
InChI=1S/C21H26N4O2S/c1-15-12-16(2)22-20-19(15)21(27)25(28-20)14-18(26)13-23-8-10-24(11-9-23)17-6-4-3-5-7-17/h3-7,12,18,26H,8-11,13-14H2,1-2H3
InChIKey
ACAPJHNXNTVSQD-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.17764 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18492 195.5
[M+Na]+ 421.16686 203.9
[M-H]- 397.17036 199.9
[M+NH4]+ 416.21146 204.0
[M+K]+ 437.14080 196.5
[M+H-H2O]+ 381.17490 185.5
[M+HCOO]- 443.17584 204.5
[M+CH3COO]- 457.19149 203.5
[M+Na-2H]- 419.15231 192.9
[M]+ 398.17709 197.2
[M]- 398.17819 197.2
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.