CID 3075221

172882-00-7

Structural Information

Molecular Formula
C19H28Cl2N3O3P
SMILES
CC12CN(CC(C1=O)(CN(C2)P(=O)(NCCCl)OC3=CC=CC=C3)C)CCCl
InChI
InChI=1S/C19H28Cl2N3O3P/c1-18-12-23(11-9-21)13-19(2,17(18)25)15-24(14-18)28(26,22-10-8-20)27-16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3,(H,22,26)
InChIKey
LKDPBESDPLUXTN-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-7-[(2-chloroethylamino)-phenoxyphosphoryl]-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.12454 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.13182 198.3
[M+Na]+ 470.11376 204.1
[M-H]- 446.11726 198.7
[M+NH4]+ 465.15836 211.7
[M+K]+ 486.08770 198.7
[M+H-H2O]+ 430.12180 188.4
[M+HCOO]- 492.12274 206.6
[M+CH3COO]- 506.13839 229.8
[M+Na-2H]- 468.09921 200.7
[M]+ 447.12399 201.5
[M]- 447.12509 201.5
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.