CID 96954

Nsc 95439

Structural Information

Molecular Formula
C13H24ClN3O2
SMILES
CC(C)(C)C1CCC(CC1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H24ClN3O2/c1-13(2,3)10-4-6-11(7-5-10)15-12(18)17(16-19)9-8-14/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKey
JGVZJEBTNOTFHD-UHFFFAOYSA-N
Compound name
3-(4-tert-butylcyclohexyl)-1-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

289.1557 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.16298 167.9
[M+Na]+ 312.14492 174.8
[M+NH4]+ 307.18952 174.5
[M+K]+ 328.11886 170.1
[M-H]- 288.14842 169.7
[M+Na-2H]- 310.13037 171.1
[M]+ 289.15515 169.2
[M]- 289.15625 169.2
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.