CID 3060580

B 870

Structural Information

Molecular Formula
C16H24Cl3N2O4P
SMILES
C1=CC=C(C=C1)C(=O)OCCCNP(=O)(N(CCCl)CCCl)OCCCl
InChI
InChI=1S/C16H24Cl3N2O4P/c17-7-11-21(12-8-18)26(23,25-14-9-19)20-10-4-13-24-16(22)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,20,23)
InChIKey
NGZLHPSFEGSWLO-UHFFFAOYSA-N
Compound name
3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.05392 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06120 197.3
[M+Na]+ 467.04314 205.7
[M+NH4]+ 462.08774 201.9
[M+K]+ 483.01708 199.2
[M-H]- 443.04664 196.8
[M+Na-2H]- 465.02859 200.2
[M]+ 444.05337 198.7
[M]- 444.05447 198.7
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.