CID 285728

3,3'-(methanediyldicyclohexane-4,1-diyl)bis[1-(2-chloroethyl)-1-nitrosourea]

Structural Information

Molecular Formula
C19H32Cl2N6O4
SMILES
C1CC(CCC1CC2CCC(CC2)NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C19H32Cl2N6O4/c20-9-11-26(24-30)18(28)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(29)27(25-31)12-10-21/h14-17H,1-13H2,(H,22,28)(H,23,29)
InChIKey
CHRJZHUVRKHISQ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[4-[[4-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexyl]methyl]cyclohexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

478.18622 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.19350 212.6
[M+Na]+ 501.17544 210.6
[M-H]- 477.17894 220.9
[M+NH4]+ 496.22004 221.6
[M+K]+ 517.14938 210.2
[M+H-H2O]+ 461.18348 203.9
[M+HCOO]- 523.18442 227.0
[M+CH3COO]- 537.20007 255.0
[M+Na-2H]- 499.16089 210.1
[M]+ 478.18567 213.2
[M]- 478.18677 213.2
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

No patent data available for this compound.