PubChemLite - 1-(4,6-bis-allylamino-s-triazin-2-yl)-4-(5-fluorobenzofuran-2-ylmethyl)piperazine (C22H26FN7O)

Structural Information

Molecular Formula

SMILES

C=CCNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=C(O3)C=CC(=C4)F)NCC=C

InChI

InChI=1S/C22H26FN7O/c1-3-7-24-20-26-21(25-8-4-2)28-22(27-20)30-11-9-29(10-12-30)15-18-14-16-13-17(23)5-6-19(16)31-18/h3-6,13-14H,1-2,7-12,15H2,(H2,24,25,26,27,28)

InChIKey

JNMQZCSUWHRWIW-UHFFFAOYSA-N

Compound name

6-[4-[(5-fluoro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-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]+	424.22558	205.5
[M+Na]+	446.20752	212.6
[M-H]-	422.21102	208.6
[M+NH4]+	441.25212	209.3
[M+K]+	462.18146	204.3
[M+H-H2O]+	406.21556	191.3
[M+HCOO]-	468.21650	219.7
[M+CH3COO]-	482.23215	211.9
[M+Na-2H]-	444.19297	206.8
[M]+	423.21775	204.1
[M]-	423.21885	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.22558

205.5

[M+Na]+

446.20752

212.6

[M-H]-

422.21102

208.6

[M+NH4]+

441.25212

209.3

[M+K]+

462.18146

204.3

[M+H-H2O]+

406.21556

191.3

[M+HCOO]-

468.21650

219.7

[M+CH3COO]-

482.23215

211.9

[M+Na-2H]-

444.19297

206.8

[M]+

423.21775

204.1

[M]-

423.21885

204.1

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-allylamino-s-triazin-2-yl)-4-(5-fluorobenzofuran-2-ylmethyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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