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 192.2
[M+Na]+ 420.11007 203.1
[M-H]- 396.11357 192.6
[M+NH4]+ 415.15467 199.6
[M+K]+ 436.08401 193.6
[M+H-H2O]+ 380.11811 174.9
[M+HCOO]- 442.11905 195.6
[M+CH3COO]- 456.13470 198.0
[M+Na-2H]- 418.09552 190.4
[M]+ 397.12030 186.3
[M]- 397.12140 186.3
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.