CID 149215

Brn 2310949

Structural Information

Molecular Formula
C14H26Cl2N6O4
SMILES
C(CCCCN(C(=O)NCCCl)N=O)CCCN(C(=O)NCCCl)N=O
InChI
InChI=1S/C14H26Cl2N6O4/c15-7-9-17-13(23)21(19-25)11-5-3-1-2-4-6-12-22(20-26)14(24)18-10-8-16/h1-12H2,(H,17,23)(H,18,24)
InChIKey
XDVTWHNFNAOELF-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1-[8-[2-chloroethylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.13925 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14653 198.7
[M+Na]+ 435.12847 200.4
[M-H]- 411.13197 202.7
[M+NH4]+ 430.17307 211.0
[M+K]+ 451.10241 200.0
[M+H-H2O]+ 395.13651 190.9
[M+HCOO]- 457.13745 220.2
[M+CH3COO]- 471.15310 243.9
[M+Na-2H]- 433.11392 199.2
[M]+ 412.13870 208.8
[M]- 412.13980 208.8
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.