PubChemLite - Nsc623047 (C28H19N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)N2C(=O)C(=NC3=CC=CC4=C3C(=O)NNC4=O)C(C(=O)C2=O)C5=NC6=CC=CC=C6S5

InChI

InChI=1S/C28H19N5O5S/c1-13-7-5-8-14(2)22(13)33-27(37)21(29-17-11-6-9-15-19(17)25(36)32-31-24(15)35)20(23(34)28(33)38)26-30-16-10-3-4-12-18(16)39-26/h3-12,20H,1-2H3,(H,31,35)(H,32,36)

InChIKey

NIJZYFRBIFCUDS-UHFFFAOYSA-N

Compound name

4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-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]+	538.11798	231.7
[M+Na]+	560.09992	243.2
[M-H]-	536.10342	241.3
[M+NH4]+	555.14452	234.5
[M+K]+	576.07386	233.5
[M+H-H2O]+	520.10796	220.3
[M+HCOO]-	582.10890	241.6
[M+CH3COO]-	596.12455	238.2
[M+Na-2H]-	558.08537	229.5
[M]+	537.11015	234.6
[M]-	537.11125	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.11798

231.7

[M+Na]+

560.09992

243.2

[M-H]-

536.10342

241.3

[M+NH4]+

555.14452

234.5

[M+K]+

576.07386

233.5

[M+H-H2O]+

520.10796

220.3

[M+HCOO]-

582.10890

241.6

[M+CH3COO]-

596.12455

238.2

[M+Na-2H]-

558.08537

229.5

[M]+

537.11015

234.6

[M]-

537.11125

234.6

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

Nsc623047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe