PubChemLite - Nsc639781 (C28H20N2O6Se2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O)[Se][Se]C3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C28H20N2O6Se2/c31-25(29-19-13-9-17(10-14-19)27(33)34)21-5-1-3-7-23(21)37-38-24-8-4-2-6-22(24)26(32)30-20-15-11-18(12-16-20)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChIKey

IJFBDAHXGUZYBJ-UHFFFAOYSA-N

Compound name

4-[[2-[[2-[(4-carboxyphenyl)carbamoyl]phenyl]diselanyl]benzoyl]amino]benzoic acid

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]+	640.97248	242.3
[M+Na]+	662.95442	242.4
[M-H]-	638.95792	250.3
[M+NH4]+	657.99902	243.2
[M+K]+	678.92836	237.8
[M+H-H2O]+	622.96246	229.0
[M+HCOO]-	684.96340	258.6
[M+CH3COO]-	698.97905	249.2
[M+Na-2H]-	660.93987	238.0
[M]+	639.96465	240.6
[M]-	639.96575	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.97248

242.3

[M+Na]+

662.95442

242.4

[M-H]-

638.95792

250.3

[M+NH4]+

657.99902

243.2

[M+K]+

678.92836

237.8

[M+H-H2O]+

622.96246

229.0

[M+HCOO]-

684.96340

258.6

[M+CH3COO]-

698.97905

249.2

[M+Na-2H]-

660.93987

238.0

[M]+

639.96465

240.6

[M]-

639.96575

240.6

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

Nsc639781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe