PubChemLite - Nsc644729 (C25H24N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2C3=CC=CC=C3OC2=O)/C(=N\NC(=S)NN)/C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H24N4O4S/c1-31-17-11-7-15(8-12-17)21(22-19-5-3-4-6-20(19)33-24(22)30)23(28-29-25(34)27-26)16-9-13-18(32-2)14-10-16/h3-14,21-22H,26H2,1-2H3,(H2,27,29,34)/b28-23-

InChIKey

FAEGECRBIMIFGK-NFFVHWSESA-N

Compound name

1-amino-3-[(E)-[1,2-bis(4-methoxyphenyl)-2-(2-oxo-3H-1-benzofuran-3-yl)ethylidene]amino]thiourea

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]+	477.15910	213.5
[M+Na]+	499.14104	216.7
[M-H]-	475.14454	224.9
[M+NH4]+	494.18564	221.6
[M+K]+	515.11498	213.7
[M+H-H2O]+	459.14908	203.9
[M+HCOO]-	521.15002	231.6
[M+CH3COO]-	535.16567	246.5
[M+Na-2H]-	497.12649	213.4
[M]+	476.15127	216.2
[M]-	476.15237	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15910

213.5

[M+Na]+

499.14104

216.7

[M-H]-

475.14454

224.9

[M+NH4]+

494.18564

221.6

[M+K]+

515.11498

213.7

[M+H-H2O]+

459.14908

203.9

[M+HCOO]-

521.15002

231.6

[M+CH3COO]-

535.16567

246.5

[M+Na-2H]-

497.12649

213.4

[M]+

476.15127

216.2

[M]-

476.15237

216.2

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

Nsc644729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe