CID 16111

Benzodepa

Structural Information

Molecular Formula

C₁₂H₁₆N₃O₃P

SMILES

C1CN1P(=O)(NC(=O)OCC2=CC=CC=C2)N3CC3

InChI

InChI=1S/C12H16N3O3P/c16-12(18-10-11-4-2-1-3-5-11)13-19(17,14-6-7-14)15-8-9-15/h1-5H,6-10H2,(H,13,16,17)

InChIKey

VFIUCBTYGKMLCM-UHFFFAOYSA-N

Compound name

benzyl N-[bis(aziridin-1-yl)phosphoryl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18426
Patents: 281.09293 Da
Monoisotopic Mass: 0.8
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]+	282.10021	178.9
[M+Na]+	304.08215	184.7
[M-H]-	280.08565	184.4
[M+NH4]+	299.12675	181.4
[M+K]+	320.05609	181.6
[M+H-H2O]+	264.09019	169.3
[M+HCOO]-	326.09113	201.5
[M+CH3COO]-	340.10678	208.6
[M+Na-2H]-	302.06760	179.4
[M]+	281.09238	183.1
[M]-	281.09348	183.1

Literature stripe

literature stripe

Patent stripe

patents stripe