PubChemLite - 1-(4,6-bis-crotylamino-s-triazin-2-yl)-4-(benzofuran-2-ylmethyl)piperazine difumarate (C24H31N7O)

Structural Information

Molecular Formula

SMILES

C/C=C/CNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=CC=CC=C4O3)NC/C=C/C

InChI

InChI=1S/C24H31N7O/c1-3-5-11-25-22-27-23(26-12-6-4-2)29-24(28-22)31-15-13-30(14-16-31)18-20-17-19-9-7-8-10-21(19)32-20/h3-10,17H,11-16,18H2,1-2H3,(H2,25,26,27,28,29)/b5-3+,6-4+

InChIKey

MYSRMFBLSTVQJP-GGWOSOGESA-N

Compound name

6-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-N,4-N-bis[(E)-but-2-enyl]-1,3,5-triazine-2,4-diamine

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]+	434.26628	209.8
[M+Na]+	456.24822	215.2
[M-H]-	432.25172	213.6
[M+NH4]+	451.29282	213.1
[M+K]+	472.22216	207.1
[M+H-H2O]+	416.25626	196.0
[M+HCOO]-	478.25720	224.4
[M+CH3COO]-	492.27285	215.7
[M+Na-2H]-	454.23367	211.6
[M]+	433.25845	209.4
[M]-	433.25955	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.26628

209.8

[M+Na]+

456.24822

215.2

[M-H]-

432.25172

213.6

[M+NH4]+

451.29282

213.1

[M+K]+

472.22216

207.1

[M+H-H2O]+

416.25626

196.0

[M+HCOO]-

478.25720

224.4

[M+CH3COO]-

492.27285

215.7

[M+Na-2H]-

454.23367

211.6

[M]+

433.25845

209.4

[M]-

433.25955

209.4

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

1-(4,6-bis-crotylamino-s-triazin-2-yl)-4-(benzofuran-2-ylmethyl)piperazine difumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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