CID 3077833

Brn 4827336

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
C1CN(CCN1CC#CCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4
InChI
InChI=1S/C19H19N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,10-15H2
InChIKey
XQWSQXXFMOMDMM-UHFFFAOYSA-N
Compound name
1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.12085 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 189.2
[M+Na]+ 420.11007 201.7
[M+NH4]+ 415.15467 192.3
[M+K]+ 436.08401 190.2
[M-H]- 396.11357 183.2
[M+Na-2H]- 418.09552 192.5
[M]+ 397.12030 188.8
[M]- 397.12140 188.8
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.