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
3
Annotation Hits

1
References

17381
Patents

281.09293 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.