PubChemLite - Tc-99m nitroimidazole (C16H27N7O4)

Structural Information

Molecular Formula

SMILES

C/C(=N\[O-])/C(C)(C)NCCCNC(C)(C)/C(=N/[O-])/CN1C=CN=C1[N+](=O)[O-]

InChI

InChI=1S/C16H29N7O4/c1-12(20-24)15(2,3)18-7-6-8-19-16(4,5)13(21-25)11-22-10-9-17-14(22)23(26)27/h9-10,18-19,24-25H,6-8,11H2,1-5H3/p-2/b20-12+,21-13+

InChIKey

MZBUHSRGUSFGOL-ZIOPAAQOSA-L

Compound name

N'-[(3E)-2-methyl-4-(2-nitroimidazol-1-yl)-3-oxidoiminobutan-2-yl]-N-[(3E)-2-methyl-3-oxidoiminobutan-2-yl]propane-1,3-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]+	382.21974	216.2
[M+Na]+	404.20168	231.1
[M-H]-	380.20518	221.7
[M+NH4]+	399.24628	223.4
[M+K]+	420.17562	228.9
[M+H-H2O]+	364.20972	188.3
[M+HCOO]-	426.21066	225.9
[M+CH3COO]-	440.22631	221.7
[M+Na-2H]-	402.18713	195.8
[M]+	381.21191	207.3
[M]-	381.21301	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.21974

216.2

[M+Na]+

404.20168

231.1

[M-H]-

380.20518

221.7

[M+NH4]+

399.24628

223.4

[M+K]+

420.17562

228.9

[M+H-H2O]+

364.20972

188.3

[M+HCOO]-

426.21066

225.9

[M+CH3COO]-

440.22631

221.7

[M+Na-2H]-

402.18713

195.8

[M]+

381.21191

207.3

[M]-

381.21301

207.3

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

Tc-99m nitroimidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe