CID 147574

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

Structural Information

Molecular Formula
C12H22Cl2N6O4
SMILES
C(CCCN(C(=O)NCCCl)N=O)CCN(C(=O)NCCCl)N=O
InChI
InChI=1S/C12H22Cl2N6O4/c13-5-7-15-11(21)19(17-23)9-3-1-2-4-10-20(18-24)12(22)16-8-6-14/h1-10H2,(H,15,21)(H,16,22)
InChIKey
FCZPBHDYDCXSRG-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1-[6-[2-chloroethylcarbamoyl(nitroso)amino]hexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.10797 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11525 190.0
[M+Na]+ 407.09719 192.5
[M-H]- 383.10069 194.3
[M+NH4]+ 402.14179 203.4
[M+K]+ 423.07113 192.6
[M+H-H2O]+ 367.10523 182.6
[M+HCOO]- 429.10617 212.1
[M+CH3COO]- 443.12182 238.2
[M+Na-2H]- 405.08264 191.4
[M]+ 384.10742 199.3
[M]- 384.10852 199.3
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.