CID 200926

Brn 0544710

Structural Information

Molecular Formula

C₉H₁₃BrN₅OP

SMILES

CC1=NC(=NC=C1Br)NP(=O)(N2CC2)N3CC3

InChI

InChI=1S/C9H13BrN5OP/c1-7-8(10)6-11-9(12-7)13-17(16,14-2-3-14)15-4-5-15/h6H,2-5H2,1H3,(H,11,12,13,16)

InChIKey

IOBNCJDJZPHEKH-UHFFFAOYSA-N

Compound name

N-[bis(aziridin-1-yl)phosphoryl]-5-bromo-4-methylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.00412 Da
Monoisotopic Mass: 1.0
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]+	318.011396	193.7
[M+Na]+	339.993338	204.9
[M-H]-	315.996844	199.5
[M+NH4]+	335.037943	197.3
[M+K]+	355.967278	192.5
[M+H-H2O]+	300.001380	188.8
[M+HCOO]-	362.002321	212.8
[M+CH3COO]-	376.017971	212.9
[M+Na-2H]-	337.978786	194.4
[M]+	317.00357142	211.7
[M]-	317.00466858	211.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.