CID 3052559

Brn 0847409

Structural Information

Molecular Formula
C11H18ClN5O4
SMILES
CN1CCN(C(=O)C1=O)CCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C11H18ClN5O4/c1-15-7-8-16(10(19)9(15)18)5-2-4-13-11(20)17(14-21)6-3-12/h2-8H2,1H3,(H,13,20)
InChIKey
WMWWNXAZGYQNAG-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)propyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.10474 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11202 169.9
[M+Na]+ 342.09396 175.4
[M-H]- 318.09746 172.9
[M+NH4]+ 337.13856 182.8
[M+K]+ 358.06790 174.2
[M+H-H2O]+ 302.10200 161.6
[M+HCOO]- 364.10294 188.0
[M+CH3COO]- 378.11859 216.8
[M+Na-2H]- 340.07941 171.7
[M]+ 319.10419 173.4
[M]- 319.10529 173.4
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.