PubChemLite - 1h-benzimidazole-1-propanimidoyl azide, 2-[[2,3-dihydro-3-[(4-methoxyphenyl)methyl]-2-oxo-1h-benzimidazol-1-yl]methyl]- (C26H24N8O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=O)CC4=NC5=CC=CC=C5N4CCC(=N)N=[N+]=[N-]

InChI

InChI=1S/C26H24N8O2/c1-36-19-12-10-18(11-13-19)16-33-22-8-4-5-9-23(22)34(26(33)35)17-25-29-20-6-2-3-7-21(20)32(25)15-14-24(27)30-31-28/h2-13,27H,14-17H2,1H3

InChIKey

USTGTEVRWWAVQL-UHFFFAOYSA-N

Compound name

3-[2-[[3-[(4-methoxyphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]benzimidazol-1-yl]propanimidoyl azide

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]+	481.20948	213.7
[M+Na]+	503.19142	221.1
[M-H]-	479.19492	224.4
[M+NH4]+	498.23602	220.6
[M+K]+	519.16536	208.9
[M+H-H2O]+	463.19946	204.8
[M+HCOO]-	525.20040	240.0
[M+CH3COO]-	539.21605	243.1
[M+Na-2H]-	501.17687	221.2
[M]+	480.20165	217.4
[M]-	480.20275	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20948

213.7

[M+Na]+

503.19142

221.1

[M-H]-

479.19492

224.4

[M+NH4]+

498.23602

220.6

[M+K]+

519.16536

208.9

[M+H-H2O]+

463.19946

204.8

[M+HCOO]-

525.20040

240.0

[M+CH3COO]-

539.21605

243.1

[M+Na-2H]-

501.17687

221.2

[M]+

480.20165

217.4

[M]-

480.20275

217.4

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

1h-benzimidazole-1-propanimidoyl azide, 2-[[2,3-dihydro-3-[(4-methoxyphenyl)methyl]-2-oxo-1h-benzimidazol-1-yl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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