PubChemLite - Schembl7489277 (C26H20N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CCNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C5=CC=CC=C5

InChI

InChI=1S/C26H20N4O4S/c31-22(18-11-12-20-21(15-18)24(33)34-23(20)32)28-26-30-29-25(35-26)27-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,27,29)(H,28,30,31)

InChIKey

HBKXBNRCGGMRKT-UHFFFAOYSA-N

Compound name

N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide

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]+	485.12778	212.0
[M+Na]+	507.10972	217.9
[M-H]-	483.11322	224.6
[M+NH4]+	502.15432	219.1
[M+K]+	523.08366	213.3
[M+H-H2O]+	467.11776	202.9
[M+HCOO]-	529.11870	228.2
[M+CH3COO]-	543.13435	220.2
[M+Na-2H]-	505.09517	210.8
[M]+	484.11995	215.9
[M]-	484.12105	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.12778

212.0

[M+Na]+

507.10972

217.9

[M-H]-

483.11322

224.6

[M+NH4]+

502.15432

219.1

[M+K]+

523.08366

213.3

[M+H-H2O]+

467.11776

202.9

[M+HCOO]-

529.11870

228.2

[M+CH3COO]-

543.13435

220.2

[M+Na-2H]-

505.09517

210.8

[M]+

484.11995

215.9

[M]-

484.12105

215.9

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

Schembl7489277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe