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

literature stripe

Patent stripe

patents stripe