CID 370334

Nsc643193

Structural Information

Molecular Formula
C16H18Cl3N2O2P
SMILES
C1=CC=C(C=C1)OP(=O)(NC2=CC(=CC=C2)Cl)N(CCCl)CCCl
InChI
InChI=1S/C16H18Cl3N2O2P/c17-9-11-21(12-10-18)24(22,23-16-7-2-1-3-8-16)20-15-6-4-5-14(19)13-15/h1-8,13H,9-12H2,(H,20,22)
InChIKey
XPVYUVBDAQWVOI-UHFFFAOYSA-N
Compound name
N-[bis(2-chloroethyl)amino-phenoxyphosphoryl]-3-chloroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.01715 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.02443 187.9
[M+Na]+ 429.00637 194.4
[M-H]- 405.00987 192.6
[M+NH4]+ 424.05097 200.6
[M+K]+ 444.98031 188.2
[M+H-H2O]+ 389.01441 179.2
[M+HCOO]- 451.01535 202.9
[M+CH3COO]- 465.03100 224.9
[M+Na-2H]- 426.99182 189.0
[M]+ 406.01660 194.7
[M]- 406.01770 194.7
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.