CID 149261

Urea, 1,1'-heptamethylenebis(3-(2-chloroethyl)-1-nitroso-

Structural Information

Molecular Formula
C13H24Cl2N6O4
SMILES
C(CCCN(C(=O)NCCCl)N=O)CCCN(C(=O)NCCCl)N=O
InChI
InChI=1S/C13H24Cl2N6O4/c14-6-8-16-12(22)20(18-24)10-4-2-1-3-5-11-21(19-25)13(23)17-9-7-15/h1-11H2,(H,16,22)(H,17,23)
InChIKey
DIMFGYITDISRKY-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1-[7-[2-chloroethylcarbamoyl(nitroso)amino]heptyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1236 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13088 194.4
[M+Na]+ 421.11282 196.5
[M-H]- 397.11632 198.5
[M+NH4]+ 416.15742 207.3
[M+K]+ 437.08676 196.3
[M+H-H2O]+ 381.12086 186.8
[M+HCOO]- 443.12180 216.2
[M+CH3COO]- 457.13745 241.0
[M+Na-2H]- 419.09827 195.3
[M]+ 398.12305 204.0
[M]- 398.12415 204.0
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.