CID 3073074

145787-27-5

Structural Information

Molecular Formula
C20H25N5O3S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)CCCN3CCN(CC3)C4=CC=CC=N4)C
InChI
InChI=1S/C20H25N5O3S/c1-15-14-16(2)22-19-18(15)20(26)25(29(19,27)28)9-5-8-23-10-12-24(13-11-23)17-6-3-4-7-21-17/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKey
JMZZPFUPPMMLQJ-UHFFFAOYSA-N
Compound name
4,6-dimethyl-1,1-dioxo-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.16782 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17510 199.5
[M+Na]+ 438.15704 209.1
[M-H]- 414.16054 203.6
[M+NH4]+ 433.20164 208.4
[M+K]+ 454.13098 202.3
[M+H-H2O]+ 398.16508 188.9
[M+HCOO]- 460.16602 207.6
[M+CH3COO]- 474.18167 207.3
[M+Na-2H]- 436.14249 197.3
[M]+ 415.16727 201.6
[M]- 415.16837 201.6
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.