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 196.4
[M+Na]+ 467.04314 200.8
[M-H]- 443.04664 198.0
[M+NH4]+ 462.08774 207.8
[M+K]+ 483.01708 195.9
[M+H-H2O]+ 427.05118 188.8
[M+HCOO]- 489.05212 210.2
[M+CH3COO]- 503.06777 231.0
[M+Na-2H]- 465.02859 195.7
[M]+ 444.05337 206.6
[M]- 444.05447 206.6
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.