CID 96568204

Azd-1446 free base

Structural Information

Molecular Formula

C₁₁H₁₃ClN₂O₂

SMILES

C1[C@@H]2CN(C[C@@H]2CN1)C(=O)C3=CC=C(O3)Cl

InChI

InChI=1S/C11H13ClN2O2/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2/t7-,8+

InChIKey

GTUIQNHJSXQMKW-OCAPTIKFSA-N

Compound name

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chlorofuran-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 70
Patents: 240.06656 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

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]+	241.073836	156.1
[M+Na]+	263.055778	163.9
[M-H]-	239.059284	160.4
[M+NH4]+	258.100383	175.8
[M+K]+	279.029718	160.9
[M+H-H2O]+	223.063820	150.2
[M+HCOO]-	285.064761	169.0
[M+CH3COO]-	299.080411	167.8
[M+Na-2H]-	261.041226	154.3
[M]+	240.06601142	154.9
[M]-	240.06710858	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe