CID 13770955

97139-54-3

Structural Information

Molecular Formula
C8H17Cl2N4O4P
SMILES
C1COP(=O)(N(C1N(C(=O)N)O)CCCl)NCCCl
InChI
InChI=1S/C8H17Cl2N4O4P/c9-2-4-12-19(17)13(5-3-10)7(1-6-18-19)14(16)8(11)15/h7,16H,1-6H2,(H2,11,15)(H,12,17)
InChIKey
AUOLGTCSQXBZBA-UHFFFAOYSA-N
Compound name
1-[3-(2-chloroethyl)-2-(2-chloroethylamino)-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.03644 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04372 166.6
[M+Na]+ 357.02566 171.9
[M-H]- 333.02916 167.2
[M+NH4]+ 352.07026 180.4
[M+K]+ 372.99960 170.3
[M+H-H2O]+ 317.03370 159.9
[M+HCOO]- 379.03464 182.4
[M+CH3COO]- 393.05029 211.7
[M+Na-2H]- 355.01111 166.8
[M]+ 334.03589 168.3
[M]- 334.03699 168.3
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.