CID 135480619

Schembl11863254

Structural Information

Molecular Formula

C₁₁H₁₀IN₃O

SMILES

C1=CC=C(C=C1)CC2=C(C(=O)NC(=N2)N)I

InChI

InChI=1S/C11H10IN3O/c12-9-8(14-11(13)15-10(9)16)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16)

InChIKey

VIFDGPJTWOTQOB-UHFFFAOYSA-N

Compound name

2-amino-4-benzyl-5-iodo-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 326.98685 Da
Monoisotopic Mass: 1.3
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]+	327.99413	157.3
[M+Na]+	349.97607	159.4
[M-H]-	325.97957	153.0
[M+NH4]+	345.02067	167.2
[M+K]+	365.95001	160.1
[M+H-H2O]+	309.98411	145.3
[M+HCOO]-	371.98505	173.8
[M+CH3COO]-	386.00070	195.9
[M+Na-2H]-	347.96152	151.2
[M]+	326.98630	152.1
[M]-	326.98740	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe