CID 390535

Nsc688022

Structural Information

Molecular Formula
C9H14Br2N3O5P
SMILES
C1=C(OC(=C1)[N+](=O)[O-])COP(=O)(N)N(CCBr)CCBr
InChI
InChI=1S/C9H14Br2N3O5P/c10-3-5-13(6-4-11)20(12,17)18-7-8-1-2-9(19-8)14(15)16/h1-2H,3-7H2,(H2,12,17)
InChIKey
VUBQJZIZBRBAGS-UHFFFAOYSA-N
Compound name
N-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-bromo-N-(2-bromoethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

432.90378 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.91106 195.2
[M+Na]+ 455.89300 202.0
[M-H]- 431.89650 201.2
[M+NH4]+ 450.93760 208.9
[M+K]+ 471.86694 184.3
[M+H-H2O]+ 415.90104 200.1
[M+HCOO]- 477.90198 215.4
[M+CH3COO]- 491.91763 220.5
[M+Na-2H]- 453.87845 198.3
[M]+ 432.90323 230.6
[M]- 432.90433 230.6
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.