PubChemLite - Schembl7484608 (C21H16N4O4S)

Structural Information

Molecular Formula

SMILES

C1CC(C2=CC=CC=C2C1)NC3=NN=C(S3)NC(=O)C4=CC5=C(C=C4)C(=O)OC5=O

InChI

InChI=1S/C21H16N4O4S/c26-17(12-8-9-14-15(10-12)19(28)29-18(14)27)23-21-25-24-20(30-21)22-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10,16H,3,5,7H2,(H,22,24)(H,23,25,26)

InChIKey

VHMLXYVBIMVXGE-UHFFFAOYSA-N

Compound name

1,3-dioxo-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]-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]+	421.09651	193.0
[M+Na]+	443.07845	200.6
[M-H]-	419.08195	203.3
[M+NH4]+	438.12305	204.4
[M+K]+	459.05239	196.4
[M+H-H2O]+	403.08649	185.6
[M+HCOO]-	465.08743	207.5
[M+CH3COO]-	479.10308	202.5
[M+Na-2H]-	441.06390	193.4
[M]+	420.08868	195.2
[M]-	420.08978	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.09651

193.0

[M+Na]+

443.07845

200.6

[M-H]-

419.08195

203.3

[M+NH4]+

438.12305

204.4

[M+K]+

459.05239

196.4

[M+H-H2O]+

403.08649

185.6

[M+HCOO]-

465.08743

207.5

[M+CH3COO]-

479.10308

202.5

[M+Na-2H]-

441.06390

193.4

[M]+

420.08868

195.2

[M]-

420.08978

195.2

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

Schembl7484608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe