CID 3055068

Brn 0898198

Structural Information

Molecular Formula
C9H14ClN5O4
SMILES
C1CN(C(=O)C(=O)N1)CCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H14ClN5O4/c10-1-4-15(13-19)9(18)12-3-6-14-5-2-11-7(16)8(14)17/h1-6H2,(H,11,16)(H,12,18)
InChIKey
SHRMULOJBTUXEH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[2-(2,3-dioxopiperazin-1-yl)ethyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.07343 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08071 160.9
[M+Na]+ 314.06265 165.9
[M-H]- 290.06615 162.5
[M+NH4]+ 309.10725 173.9
[M+K]+ 330.03659 164.3
[M+H-H2O]+ 274.07069 153.0
[M+HCOO]- 336.07163 178.2
[M+CH3COO]- 350.08728 207.2
[M+Na-2H]- 312.04810 163.9
[M]+ 291.07288 161.4
[M]- 291.07398 161.4
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.