PubChemLite - Nsc671420 (C31H26N4O4Se)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N=C2C(=NC3=CC=C(C=C3)OC)[Se]C(=NC(=O)C4=CC=CC=C4)N2C5=CC=C(C=C5)OC

InChI

InChI=1S/C31H26N4O4Se/c1-37-25-15-9-22(10-16-25)32-28-30(33-23-11-17-26(38-2)18-12-23)40-31(34-29(36)21-7-5-4-6-8-21)35(28)24-13-19-27(39-3)20-14-24/h4-20H,1-3H3

InChIKey

ACWYPPURCBODDT-UHFFFAOYSA-N

Compound name

N-[3-(4-methoxyphenyl)-4,5-bis[(4-methoxyphenyl)imino]-1,3-selenazolidin-2-ylidene]benzamide

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]+	599.11922	242.1
[M+Na]+	621.10116	245.5
[M-H]-	597.10466	259.1
[M+NH4]+	616.14576	246.6
[M+K]+	637.07510	240.4
[M+H-H2O]+	581.10920	226.6
[M+HCOO]-	643.11014	267.0
[M+CH3COO]-	657.12579	261.2
[M+Na-2H]-	619.08661	239.6
[M]+	598.11139	244.5
[M]-	598.11249	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.11922

242.1

[M+Na]+

621.10116

245.5

[M-H]-

597.10466

259.1

[M+NH4]+

616.14576

246.6

[M+K]+

637.07510

240.4

[M+H-H2O]+

581.10920

226.6

[M+HCOO]-

643.11014

267.0

[M+CH3COO]-

657.12579

261.2

[M+Na-2H]-

619.08661

239.6

[M]+

598.11139

244.5

[M]-

598.11249

244.6

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

Nsc671420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe