PubChemLite - Ec 700-114-7 (C31H22N4O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O/N=C(/C4=CSC(=N4)N)\C(=O)SC5=NC6=CC=CC=C6S5

InChI

InChI=1S/C31H22N4O2S3/c32-29-33-25(20-38-29)27(28(36)40-30-34-24-18-10-11-19-26(24)39-30)35-37-31(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20H,(H2,32,33)/b35-27-

InChIKey

UYVFYQGIARQHJC-LSWMGQQCSA-N

Compound name

S-(1,3-benzothiazol-2-yl) (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoethanethioate

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]+	579.09778	230.4
[M+Na]+	601.07972	238.6
[M-H]-	577.08322	244.1
[M+NH4]+	596.12432	236.3
[M+K]+	617.05366	229.9
[M+H-H2O]+	561.08776	223.5
[M+HCOO]-	623.08870	239.2
[M+CH3COO]-	637.10435	237.0
[M+Na-2H]-	599.06517	233.1
[M]+	578.08995	234.1
[M]-	578.09105	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.09778

230.4

[M+Na]+

601.07972

238.6

[M-H]-

577.08322

244.1

[M+NH4]+

596.12432

236.3

[M+K]+

617.05366

229.9

[M+H-H2O]+

561.08776

223.5

[M+HCOO]-

623.08870

239.2

[M+CH3COO]-

637.10435

237.0

[M+Na-2H]-

599.06517

233.1

[M]+

578.08995

234.1

[M]-

578.09105

234.1

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

Ec 700-114-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe