CID 3052561

Brn 0853474

Structural Information

Molecular Formula
C14H24ClN5O4
SMILES
CCCCN1CCN(C(=O)C1=O)CCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C14H24ClN5O4/c1-2-3-7-18-10-11-19(13(22)12(18)21)8-4-6-16-14(23)20(17-24)9-5-15/h2-11H2,1H3,(H,16,23)
InChIKey
BRNVRBKZMZIKEB-UHFFFAOYSA-N
Compound name
3-[3-(4-butyl-2,3-dioxopiperazin-1-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.15167 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15895 183.0
[M+Na]+ 384.14089 187.2
[M-H]- 360.14439 185.5
[M+NH4]+ 379.18549 194.2
[M+K]+ 400.11483 185.3
[M+H-H2O]+ 344.14893 174.2
[M+HCOO]- 406.14987 200.1
[M+CH3COO]- 420.16552 225.6
[M+Na-2H]- 382.12634 183.3
[M]+ 361.15112 187.6
[M]- 361.15222 187.6
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.