CID 11310900

214907-09-2

Structural Information

Molecular Formula

SMILES

C1=NC(=C(C(=N1)N)I)N

InChI

InChI=1S/C4H5IN4/c5-2-3(6)8-1-9-4(2)7/h1H,(H4,6,7,8,9)

InChIKey

DGHLQCSKEMTMIS-UHFFFAOYSA-N

Compound name

5-iodopyrimidine-4,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 235.95589 Da
Monoisotopic Mass: 0.2
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]+	236.96317	135.5
[M+Na]+	258.94511	137.9
[M-H]-	234.94861	129.6
[M+NH4]+	253.98971	149.3
[M+K]+	274.91905	141.5
[M+H-H2O]+	218.95315	125.0
[M+HCOO]-	280.95409	154.4
[M+CH3COO]-	294.96974	184.0
[M+Na-2H]-	256.93056	130.6
[M]+	235.95534	129.6
[M]-	235.95644	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe