CID 3052558

Brn 0860647

Structural Information

Molecular Formula
C18H32ClN5O4
SMILES
CCCCCCCCN1CCN(C(=O)C1=O)CCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C18H32ClN5O4/c1-2-3-4-5-6-7-11-22-14-15-23(17(26)16(22)25)12-8-10-20-18(27)24(21-28)13-9-19/h2-15H2,1H3,(H,20,27)
InChIKey
LVVMAEZMCKGEQT-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[3-(4-octyl-2,3-dioxopiperazin-1-yl)propyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.2143 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22158 200.2
[M+Na]+ 440.20352 202.7
[M-H]- 416.20702 201.9
[M+NH4]+ 435.24812 209.1
[M+K]+ 456.17746 199.9
[M+H-H2O]+ 400.21156 190.6
[M+HCOO]- 462.21250 216.0
[M+CH3COO]- 476.22815 237.4
[M+Na-2H]- 438.18897 198.7
[M]+ 417.21375 206.3
[M]- 417.21485 206.3
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.