CID 3052556

Brn 0859686

Structural Information

Molecular Formula
C17H30ClN5O4
SMILES
CCCCCCCCN1CCN(C(=O)C1=O)CCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C17H30ClN5O4/c1-2-3-4-5-6-7-10-21-13-14-22(16(25)15(21)24)12-9-19-17(26)23(20-27)11-8-18/h2-14H2,1H3,(H,19,26)
InChIKey
FNFOYLGDFGAKQC-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[2-(4-octyl-2,3-dioxopiperazin-1-yl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.19864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20592 195.9
[M+Na]+ 426.18786 198.9
[M-H]- 402.19136 197.8
[M+NH4]+ 421.23246 205.4
[M+K]+ 442.16180 196.3
[M+H-H2O]+ 386.19590 186.6
[M+HCOO]- 448.19684 212.1
[M+CH3COO]- 462.21249 234.4
[M+Na-2H]- 424.17331 194.9
[M]+ 403.19809 201.6
[M]- 403.19919 201.6
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.