CID 3052562

Brn 0857469

Structural Information

Molecular Formula
C16H28ClN5O4
SMILES
CCCCCCN1CCN(C(=O)C1=O)CCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C16H28ClN5O4/c1-2-3-4-5-9-20-12-13-21(15(24)14(20)23)10-6-8-18-16(25)22(19-26)11-7-17/h2-13H2,1H3,(H,18,25)
InChIKey
CEPIHOWSDCOAKZ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[3-(4-hexyl-2,3-dioxopiperazin-1-yl)propyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.18298 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19026 189.9
[M+Na]+ 412.17220 195.7
[M+NH4]+ 407.21680 192.6
[M+K]+ 428.14614 191.2
[M-H]- 388.17570 189.0
[M+Na-2H]- 410.15765 190.1
[M]+ 389.18243 189.9
[M]- 389.18353 189.9
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.