PubChemLite - Nsc641815 (C25H24N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2C3=CC=CC=C3C(=O)O2)/C(=N/N=C(N)N)/C4=CC=C(C=C4)OC

InChI

InChI=1S/C25H24N4O4/c1-31-17-11-7-15(8-12-17)21(23-19-5-3-4-6-20(19)24(30)33-23)22(28-29-25(26)27)16-9-13-18(32-2)14-10-16/h3-14,21,23H,1-2H3,(H4,26,27,29)/b28-22+

InChIKey

SCDHEMCYZBPAHK-XAYXJRQQSA-N

Compound name

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

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]+	445.18703	207.7
[M+Na]+	467.16897	211.1
[M-H]-	443.17247	220.3
[M+NH4]+	462.21357	216.8
[M+K]+	483.14291	209.3
[M+H-H2O]+	427.17701	197.1
[M+HCOO]-	489.17795	231.5
[M+CH3COO]-	503.19360	245.5
[M+Na-2H]-	465.15442	207.5
[M]+	444.17920	208.8
[M]-	444.18030	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18703

207.7

[M+Na]+

467.16897

211.1

[M-H]-

443.17247

220.3

[M+NH4]+

462.21357

216.8

[M+K]+

483.14291

209.3

[M+H-H2O]+

427.17701

197.1

[M+HCOO]-

489.17795

231.5

[M+CH3COO]-

503.19360

245.5

[M+Na-2H]-

465.15442

207.5

[M]+

444.17920

208.8

[M]-

444.18030

208.8

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

Nsc641815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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