CID 24847475

97139-29-2

Structural Information

Molecular Formula
C13H20Cl2N5O4P
SMILES
C1COP(NC1N(C(=O)NC2=CN=CCC2=O)O)N(CCCl)CCCl
InChI
InChI=1S/C13H20Cl2N5O4P/c14-3-6-19(7-4-15)25-18-12(2-8-24-25)20(23)13(22)17-10-9-16-5-1-11(10)21/h5,9,12,18,23H,1-4,6-8H2,(H,17,22)
InChIKey
VJFWNJLLVDNYFE-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-yl]-1-hydroxy-3-(4-oxo-3H-pyridin-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.063 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07028 187.8
[M+Na]+ 434.05222 189.8
[M-H]- 410.05572 189.7
[M+NH4]+ 429.09682 194.7
[M+K]+ 450.02616 187.9
[M+H-H2O]+ 394.06026 177.1
[M+HCOO]- 456.06120 200.2
[M+CH3COO]- 470.07685 226.5
[M+Na-2H]- 432.03767 185.6
[M]+ 411.06245 188.0
[M]- 411.06355 188.0
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.