573698-36-9 (C24H20N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CO5

InChI

InChI=1S/C24H20N4O4S/c1-3-10-28-23(19-9-6-11-31-19)26-27-24(28)33-14-22(29)25-17-13-20-16(12-21(17)30-2)15-7-4-5-8-18(15)32-20/h3-9,11-13H,1,10,14H2,2H3,(H,25,29)

InChIKey

BGXGIIANUMAXGA-UHFFFAOYSA-N

Compound name

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide

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]+	461.127776	208.7
[M+Na]+	483.109718	220.7
[M-H]-	459.113224	220.9
[M+NH4]+	478.154323	219.0
[M+K]+	499.083658	217.3
[M+H-H2O]+	443.117760	202.5
[M+HCOO]-	505.118701	226.9
[M+CH3COO]-	519.134351	219.7
[M+Na-2H]-	481.095166	207.2
[M]+	460.11995142	221.7
[M]-	460.12104858	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.127776

208.7

[M+Na]+

483.109718

220.7

[M-H]-

459.113224

220.9

[M+NH4]+

478.154323

219.0

[M+K]+

499.083658

217.3

[M+H-H2O]+

443.117760

202.5

[M+HCOO]-

505.118701

226.9

[M+CH3COO]-

519.134351

219.7

[M+Na-2H]-

481.095166

207.2

[M]+

460.11995142

221.7

[M]-

460.12104858

221.7

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

573698-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe