PubChemLite - 139223-25-9 (C21H20N8)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC3=C(C=C2)N=C(N3)CC4=NC5=C(N4)C=C(C=C5)C6=NCCN6

InChI

InChI=1S/C21H20N8/c1-3-14-16(9-12(1)20-22-5-6-23-20)28-18(26-14)11-19-27-15-4-2-13(10-17(15)29-19)21-24-7-8-25-21/h1-4,9-10H,5-8,11H2,(H,22,23)(H,24,25)(H,26,28)(H,27,29)

InChIKey

NAJDTUYYOLRLRP-UHFFFAOYSA-N

Compound name

6-(4,5-dihydro-1H-imidazol-2-yl)-2-[[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole

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]+	385.18838	181.6
[M+Na]+	407.17032	191.1
[M-H]-	383.17382	185.4
[M+NH4]+	402.21492	188.9
[M+K]+	423.14426	182.0
[M+H-H2O]+	367.17836	171.3
[M+HCOO]-	429.17930	192.9
[M+CH3COO]-	443.19495	189.1
[M+Na-2H]-	405.15577	178.0
[M]+	384.18055	179.0
[M]-	384.18165	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.18838

181.6

[M+Na]+

407.17032

191.1

[M-H]-

383.17382

185.4

[M+NH4]+

402.21492

188.9

[M+K]+

423.14426

182.0

[M+H-H2O]+

367.17836

171.3

[M+HCOO]-

429.17930

192.9

[M+CH3COO]-

443.19495

189.1

[M+Na-2H]-

405.15577

178.0

[M]+

384.18055

179.0

[M]-

384.18165

179.0

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

139223-25-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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