CID 98349

3-(3-tert-butylcyclohexyl)-1-(2-chloroethyl)-1-nitrosourea

Structural Information

Molecular Formula
C13H24ClN3O2
SMILES
CC(C)(C)C1CCCC(C1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H24ClN3O2/c1-13(2,3)10-5-4-6-11(9-10)15-12(18)17(16-19)8-7-14/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKey
LTXPNHSMRSFKEW-UHFFFAOYSA-N
Compound name
3-(3-tert-butylcyclohexyl)-1-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 169.7
[M+Na]+ 312.14492 172.9
[M-H]- 288.14842 174.7
[M+NH4]+ 307.18952 186.5
[M+K]+ 328.11886 171.7
[M+H-H2O]+ 272.15296 163.4
[M+HCOO]- 334.15390 187.4
[M+CH3COO]- 348.16955 211.8
[M+Na-2H]- 310.13037 171.8
[M]+ 289.15515 170.2
[M]- 289.15625 170.2
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.