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 191.6
[M+Na]+ 412.17220 195.0
[M-H]- 388.17570 193.7
[M+NH4]+ 407.21680 201.7
[M+K]+ 428.14614 192.7
[M+H-H2O]+ 372.18024 182.4
[M+HCOO]- 434.18118 208.1
[M+CH3COO]- 448.19683 231.5
[M+Na-2H]- 410.15765 191.0
[M]+ 389.18243 197.0
[M]- 389.18353 197.0
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.