CID 98818

Diiodobenzotepa

Structural Information

Molecular Formula

C₁₁H₁₂I₂N₃O₂P

SMILES

C1CN1P(=O)(NC(=O)C2=C(C=CC(=C2)I)I)N3CC3

InChI

InChI=1S/C11H12I2N3O2P/c12-8-1-2-10(13)9(7-8)11(17)14-19(18,15-3-4-15)16-5-6-16/h1-2,7H,3-6H2,(H,14,17,18)

InChIKey

BFKKCDNAUZMDOX-UHFFFAOYSA-N

Compound name

N-[bis(aziridin-1-yl)phosphoryl]-2,5-diiodobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 502.87567 Da
Monoisotopic Mass: 1.7
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]+	503.88295	162.3
[M+Na]+	525.86489	161.1
[M+NH4]+	520.90949	161.7
[M+K]+	541.83883	165.1
[M-H]-	501.86839	163.7
[M+Na-2H]-	523.85034	155.1
[M]+	502.87512	162.3
[M]-	502.87622	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe