CID 360710

Nsc623046

Structural Information

Molecular Formula
C20H11N5O5S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3C(=NC4=CC=CC5=C4C(=O)NNC5=O)C(=O)NC(=O)C3=O
InChI
InChI=1S/C20H11N5O5S/c26-15-13(20-22-9-5-1-2-7-11(9)31-20)14(18(29)23-19(15)30)21-10-6-3-4-8-12(10)17(28)25-24-16(8)27/h1-7,13H,(H,24,27)(H,25,28)(H,23,29,30)
InChIKey
WIDJFCRTFAJYBM-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-5-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)imino]piperidine-2,3,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0481 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.05538 199.4
[M+Na]+ 456.03732 211.1
[M-H]- 432.04082 204.9
[M+NH4]+ 451.08192 206.1
[M+K]+ 472.01126 201.9
[M+H-H2O]+ 416.04536 190.4
[M+HCOO]- 478.04630 210.0
[M+CH3COO]- 492.06195 207.5
[M+Na-2H]- 454.02277 200.8
[M]+ 433.04755 199.9
[M]- 433.04865 199.9
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.