PubChemLite - Schembl7481394 (C25H18N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C5=CC=CC=C5

InChI

InChI=1S/C25H18N4O4S/c30-21(17-11-12-18-19(13-17)23(32)33-22(18)31)27-25-29-28-24(34-25)26-14-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,26,28)(H,27,29,30)

InChIKey

DPJWDGKAIDQOKO-UHFFFAOYSA-N

Compound name

N-[5-(2,2-diphenylethylamino)-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]+	471.11218	208.0
[M+Na]+	493.09412	214.4
[M-H]-	469.09762	220.7
[M+NH4]+	488.13872	215.7
[M+K]+	509.06806	209.9
[M+H-H2O]+	453.10216	199.1
[M+HCOO]-	515.10310	224.5
[M+CH3COO]-	529.11875	216.6
[M+Na-2H]-	491.07957	207.2
[M]+	470.10435	211.6
[M]-	470.10545	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.11218

208.0

[M+Na]+

493.09412

214.4

[M-H]-

469.09762

220.7

[M+NH4]+

488.13872

215.7

[M+K]+

509.06806

209.9

[M+H-H2O]+

453.10216

199.1

[M+HCOO]-

515.10310

224.5

[M+CH3COO]-

529.11875

216.6

[M+Na-2H]-

491.07957

207.2

[M]+

470.10435

211.6

[M]-

470.10545

211.6

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

Schembl7481394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe