CID 3052551

Brn 0900789

Structural Information

Molecular Formula
C13H22ClN5O4
SMILES
CCN1CCN(C(=O)C1=O)CCCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H22ClN5O4/c1-2-17-9-10-18(12(21)11(17)20)7-4-3-6-15-13(22)19(16-23)8-5-14/h2-10H2,1H3,(H,15,22)
InChIKey
ROVTXEQJZDORFA-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.13602 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14330 178.6
[M+Na]+ 370.12524 183.3
[M-H]- 346.12874 181.3
[M+NH4]+ 365.16984 190.4
[M+K]+ 386.09918 181.6
[M+H-H2O]+ 330.13328 170.0
[M+HCOO]- 392.13422 196.1
[M+CH3COO]- 406.14987 222.7
[M+Na-2H]- 368.11069 179.5
[M]+ 347.13547 182.9
[M]- 347.13657 182.9
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.