CID 3052564

Brn 0900010

Structural Information

Molecular Formula
C12H20ClN5O4
SMILES
CCN1CCN(C(=O)C1=O)CCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H20ClN5O4/c1-2-16-8-9-17(11(20)10(16)19)6-3-5-14-12(21)18(15-22)7-4-13/h2-9H2,1H3,(H,14,21)
InChIKey
NRUAVWWQQBJCRN-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[3-(4-ethyl-2,3-dioxopiperazin-1-yl)propyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1204 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12768 174.3
[M+Na]+ 356.10962 179.4
[M-H]- 332.11312 177.1
[M+NH4]+ 351.15422 186.6
[M+K]+ 372.08356 177.9
[M+H-H2O]+ 316.11766 165.8
[M+HCOO]- 378.11860 192.1
[M+CH3COO]- 392.13425 219.7
[M+Na-2H]- 354.09507 175.6
[M]+ 333.11985 178.1
[M]- 333.12095 178.1
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.