CID 13770914

97139-30-5

Structural Information

Molecular Formula
C14H20Cl3N4O4P
SMILES
C1COP(=O)(NC1N(C(=O)NC2=CC=C(C=C2)Cl)O)N(CCCl)CCCl
InChI
InChI=1S/C14H20Cl3N4O4P/c15-6-8-20(9-7-16)26(24)19-13(5-10-25-26)21(23)14(22)18-12-3-1-11(17)2-4-12/h1-4,13,23H,5-10H2,(H,18,22)(H,19,24)
InChIKey
GVQFOFFRLQBMOU-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.02878 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.03606 189.1
[M+Na]+ 467.01800 193.0
[M-H]- 443.02150 191.9
[M+NH4]+ 462.06260 198.6
[M+K]+ 482.99194 190.4
[M+H-H2O]+ 427.02604 181.4
[M+HCOO]- 489.02698 198.8
[M+CH3COO]- 503.04263 229.9
[M+Na-2H]- 465.00345 188.1
[M]+ 444.02823 191.7
[M]- 444.02933 191.7
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.