CID 83809

1-(2-chloroethyl)-3-cyclododecyl-1-nitrosourea

Structural Information

Molecular Formula
C15H28ClN3O2
SMILES
C1CCCCCC(CCCCC1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C15H28ClN3O2/c16-12-13-19(18-21)15(20)17-14-10-8-6-4-2-1-3-5-7-9-11-14/h14H,1-13H2,(H,17,20)
InChIKey
GTKDEBRRAOOCCY-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-cyclododecyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.187 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.19428 176.0
[M+Na]+ 340.17622 175.8
[M-H]- 316.17972 177.9
[M+NH4]+ 335.22082 188.1
[M+K]+ 356.15016 175.0
[M+H-H2O]+ 300.18426 171.6
[M+HCOO]- 362.18520 191.9
[M+CH3COO]- 376.20085 209.0
[M+Na-2H]- 338.16167 175.7
[M]+ 317.18645 169.3
[M]- 317.18755 169.3
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

No patent data available for this compound.