PubChemLite - (5e)-4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)imino]piperidine-2,3,6-trione (C26H14ClN5O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(S2)C3C(=NC4=CC=CC5=C4C(=O)NNC5=O)C(=O)N(C(=O)C3=O)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C26H14ClN5O5S/c27-12-8-10-13(11-9-12)32-25(36)20(28-16-6-3-4-14-18(16)23(35)31-30-22(14)34)19(21(33)26(32)37)24-29-15-5-1-2-7-17(15)38-24/h1-11,19H,(H,30,34)(H,31,35)

InChIKey

QWXQOYSTHWUKME-UHFFFAOYSA-N

Compound name

4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)imino]piperidine-2,3,6-trione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	544.04768	227.2
[M+Na]+	566.02962	239.5
[M-H]-	542.03312	236.7
[M+NH4]+	561.07422	230.6
[M+K]+	582.00356	229.6
[M+H-H2O]+	526.03766	216.3
[M+HCOO]-	588.03860	233.5
[M+CH3COO]-	602.05425	234.0
[M+Na-2H]-	564.01507	226.4
[M]+	543.03985	231.5
[M]-	543.04095	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.04768

227.2

[M+Na]+

566.02962

239.5

[M-H]-

542.03312

236.7

[M+NH4]+

561.07422

230.6

[M+K]+

582.00356

229.6

[M+H-H2O]+

526.03766

216.3

[M+HCOO]-

588.03860

233.5

[M+CH3COO]-

602.05425

234.0

[M+Na-2H]-

564.01507

226.4

[M]+

543.03985

231.5

[M]-

543.04095

231.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5e)-4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)imino]piperidine-2,3,6-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe