CID 120431

Brn 0917732

Structural Information

Molecular Formula

C₈H₁₂N₅OP

SMILES

C1CN1P(=O)(NC2=NC=NC=C2)N3CC3

InChI

InChI=1S/C8H12N5OP/c14-15(12-3-4-12,13-5-6-13)11-8-1-2-9-7-10-8/h1-2,7H,3-6H2,(H,9,10,11,14)

InChIKey

ICVLSWSEPYAYOB-UHFFFAOYSA-N

Compound name

N-[bis(aziridin-1-yl)phosphoryl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.07794 Da
Monoisotopic Mass: -0.1
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]+	226.08522	180.4
[M+Na]+	248.06716	187.7
[M-H]-	224.07066	183.6
[M+NH4]+	243.11176	182.5
[M+K]+	264.04110	183.6
[M+H-H2O]+	208.07520	169.5
[M+HCOO]-	270.07614	202.1
[M+CH3COO]-	284.09179	201.2
[M+Na-2H]-	246.05261	181.9
[M]+	225.07739	182.3
[M]-	225.07849	182.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.