PubChemLite - Nsc625845 (C22H12N10O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)C(=O)CC2=NC3=NN=C(N3C2=O)C4=NN=C5N4C(=O)C(=N5)CC(=O)C6=CN=CC=C6

InChI

InChI=1S/C22H12N10O4/c33-15(11-3-1-5-23-9-11)7-13-19(35)31-17(27-29-21(31)25-13)18-28-30-22-26-14(20(36)32(18)22)8-16(34)12-4-2-6-24-10-12/h1-6,9-10H,7-8H2

InChIKey

SYKGJVXYDJUTMC-UHFFFAOYSA-N

Compound name

3-[5-oxo-6-(2-oxo-2-pyridin-3-ylethyl)imidazo[2,1-c][1,2,4]triazol-3-yl]-6-(2-oxo-2-pyridin-3-ylethyl)imidazo[2,1-c][1,2,4]triazol-5-one

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]+	481.11158	202.4
[M+Na]+	503.09352	213.5
[M-H]-	479.09702	210.2
[M+NH4]+	498.13812	205.0
[M+K]+	519.06746	207.9
[M+H-H2O]+	463.10156	191.7
[M+HCOO]-	525.10250	215.9
[M+CH3COO]-	539.11815	210.1
[M+Na-2H]-	501.07897	197.0
[M]+	480.10375	209.6
[M]-	480.10485	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.11158

202.4

[M+Na]+

503.09352

213.5

[M-H]-

479.09702

210.2

[M+NH4]+

498.13812

205.0

[M+K]+

519.06746

207.9

[M+H-H2O]+

463.10156

191.7

[M+HCOO]-

525.10250

215.9

[M+CH3COO]-

539.11815

210.1

[M+Na-2H]-

501.07897

197.0

[M]+

480.10375

209.6

[M]-

480.10485

209.6

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

Nsc625845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe