PubChemLite - Einecs 254-714-4 (C31H19N3O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC(=C(C(=C3)C4=NC5=CC=CC=C5S4)O)CN6C(=O)C7=CC=CC=C7C6=O

InChI

InChI=1S/C31H19N3O5S/c35-26-18(16-34-30(38)21-9-3-4-10-22(21)31(34)39)13-17(14-23(26)27-32-24-11-5-6-12-25(24)40-27)15-33-28(36)19-7-1-2-8-20(19)29(33)37/h1-14,35H,15-16H2

InChIKey

XSHSFYWQOREZSK-UHFFFAOYSA-N

Compound name

2-[[3-(1,3-benzothiazol-2-yl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]methyl]isoindole-1,3-dione

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]+	546.11183	231.3
[M+Na]+	568.09377	243.0
[M-H]-	544.09727	244.8
[M+NH4]+	563.13837	240.5
[M+K]+	584.06771	235.7
[M+H-H2O]+	528.10181	224.1
[M+HCOO]-	590.10275	243.8
[M+CH3COO]-	604.11840	239.7
[M+Na-2H]-	566.07922	224.7
[M]+	545.10400	239.1
[M]-	545.10510	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.11183

231.3

[M+Na]+

568.09377

243.0

[M-H]-

544.09727

244.8

[M+NH4]+

563.13837

240.5

[M+K]+

584.06771

235.7

[M+H-H2O]+

528.10181

224.1

[M+HCOO]-

590.10275

243.8

[M+CH3COO]-

604.11840

239.7

[M+Na-2H]-

566.07922

224.7

[M]+

545.10400

239.1

[M]-

545.10510

239.1

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

Einecs 254-714-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe