CID 135460975

3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-n-(3,5-dichlorobenzyl)-benzamide

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)N2N=C3C(=O)NC(=NC3=N2)N)C(=O)NCC4=CC(=CC(=C4)Cl)Cl

InChI

InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)

InChIKey

JMQTXEWNXSPEKX-UHFFFAOYSA-N

Compound name

3-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-2-yl)-N-[(3,5-dichlorophenyl)methyl]benzamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 20
Patents: 429.05078 Da
Monoisotopic Mass: 2.8
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]+	430.05806	195.0
[M+Na]+	452.04000	207.1
[M-H]-	428.04350	198.6
[M+NH4]+	447.08460	200.9
[M+K]+	468.01394	197.8
[M+H-H2O]+	412.04804	183.9
[M+HCOO]-	474.04898	204.1
[M+CH3COO]-	488.06463	203.2
[M+Na-2H]-	450.02545	198.0
[M]+	429.05023	198.9
[M]-	429.05133	198.9

Literature stripe

Patent stripe