CID 3052560

Brn 0852522

Structural Information

Molecular Formula
C13H22ClN5O4
SMILES
CCCN1CCN(C(=O)C1=O)CCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H22ClN5O4/c1-2-6-17-9-10-18(12(21)11(17)20)7-3-5-15-13(22)19(16-23)8-4-14/h2-10H2,1H3,(H,15,22)
InChIKey
LMOQEPYMOZPLCJ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[3-(2,3-dioxo-4-propylpiperazin-1-yl)propyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.13602 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14330 177.1
[M+Na]+ 370.12524 183.6
[M+NH4]+ 365.16984 180.4
[M+K]+ 386.09918 179.7
[M-H]- 346.12874 176.4
[M+Na-2H]- 368.11069 178.1
[M]+ 347.13547 177.3
[M]- 347.13657 177.3
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.