CID 215954

36855-74-0

Structural Information

Molecular Formula

C₁₂H₁₀N₆O

SMILES

C1=CC(=CC=C1C(=O)NC2=NC=NC3=C2NC=N3)N

InChI

InChI=1S/C12H10N6O/c13-8-3-1-7(2-4-8)12(19)18-11-9-10(15-5-14-9)16-6-17-11/h1-6H,13H2,(H2,14,15,16,17,18,19)

InChIKey

BOLVNGAAFRSGFN-UHFFFAOYSA-N

Compound name

4-amino-N-(7H-purin-6-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.09161 Da
Monoisotopic Mass: 0.6
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]+	255.098886	153.6
[M+Na]+	277.080828	163.2
[M-H]-	253.084334	155.6
[M+NH4]+	272.125433	166.4
[M+K]+	293.054768	157.4
[M+H-H2O]+	237.088870	143.9
[M+HCOO]-	299.089811	174.8
[M+CH3COO]-	313.105461	164.7
[M+Na-2H]-	275.066276	161.6
[M]+	254.09106142	151.9
[M]-	254.09215858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe