CID 135435091

123994-84-3

Structural Information

Molecular Formula

C₁₂H₁₀ClN₅O

SMILES

C1=CC(=CC(=C1)Cl)CNC2=NC3=C(C(=O)N2)NC=N3

InChI

InChI=1S/C12H10ClN5O/c13-8-3-1-2-7(4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)

InChIKey

USSCTAIMYJJKTN-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 275.05737 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]+	276.06465	157.8
[M+Na]+	298.04659	169.5
[M-H]-	274.05009	158.5
[M+NH4]+	293.09119	170.7
[M+K]+	314.02053	161.2
[M+H-H2O]+	258.05463	148.7
[M+HCOO]-	320.05557	173.1
[M+CH3COO]-	334.07122	168.8
[M+Na-2H]-	296.03204	165.1
[M]+	275.05682	158.7
[M]-	275.05792	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe