CID 83805

61137-59-5

Structural Information

Molecular Formula
C12H20Cl2N6O4
SMILES
C1CC(CCC1NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H20Cl2N6O4/c13-5-7-19(17-23)11(21)15-9-1-2-10(4-3-9)16-12(22)20(18-24)8-6-14/h9-10H,1-8H2,(H,15,21)(H,16,22)
InChIKey
NLVXTJQYQLAKKJ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[4-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

382.09232 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09960 186.5
[M+Na]+ 405.08154 188.2
[M-H]- 381.08504 193.5
[M+NH4]+ 400.12614 199.7
[M+K]+ 421.05548 188.7
[M+H-H2O]+ 365.08958 179.1
[M+HCOO]- 427.09052 206.0
[M+CH3COO]- 441.10617 236.5
[M+Na-2H]- 403.06699 187.6
[M]+ 382.09177 190.3
[M]- 382.09287 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe