PubChemLite - Chembl164581 (C24H20N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(O2)/C=C/C=C/C=C/C3=CC4=C(O3)C=CC(=C4)C(=N)N)C=C1C(=N)N

InChI

InChI=1S/C24H20N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h1-14H,(H3,25,26)(H3,27,28)/b2-1+,5-3+,6-4+

InChIKey

YJFBRKIDGCDWFF-CRQXNEITSA-N

Compound name

2-[(1E,3E,5E)-6-(5-carbamimidoyl-1-benzofuran-2-yl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide

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]+	397.16591	200.1
[M+Na]+	419.14785	207.7
[M-H]-	395.15135	210.1
[M+NH4]+	414.19245	212.5
[M+K]+	435.12179	201.6
[M+H-H2O]+	379.15589	192.6
[M+HCOO]-	441.15683	224.8
[M+CH3COO]-	455.17248	210.0
[M+Na-2H]-	417.13330	201.5
[M]+	396.15808	201.0
[M]-	396.15918	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16591

200.1

[M+Na]+

419.14785

207.7

[M-H]-

395.15135

210.1

[M+NH4]+

414.19245

212.5

[M+K]+

435.12179

201.6

[M+H-H2O]+

379.15589

192.6

[M+HCOO]-

441.15683

224.8

[M+CH3COO]-

455.17248

210.0

[M+Na-2H]-

417.13330

201.5

[M]+

396.15808

201.0

[M]-

396.15918

201.0

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

Chembl164581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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