CID 3052557

Brn 0837571

Structural Information

Molecular Formula
C9H14ClN5O4
SMILES
CCN1CCN(C(=O)C1=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H14ClN5O4/c1-2-13-5-6-14(8(17)7(13)16)11-9(18)15(12-19)4-3-10/h2-6H2,1H3,(H,11,18)
InChIKey
XXTZLAXIUKJJLF-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(4-ethyl-2,3-dioxopiperazin-1-yl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.07343 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08071 161.0
[M+Na]+ 314.06265 167.5
[M-H]- 290.06615 164.4
[M+NH4]+ 309.10725 175.1
[M+K]+ 330.03659 166.6
[M+H-H2O]+ 274.07069 153.2
[M+HCOO]- 336.07163 179.8
[M+CH3COO]- 350.08728 210.8
[M+Na-2H]- 312.04810 163.8
[M]+ 291.07288 163.8
[M]- 291.07398 163.8
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.