CID 96618

1-(2-bromoethyl)-3-cyclohexyl-1-nitrosourea

Structural Information

Molecular Formula
C9H16BrN3O2
SMILES
C1CCC(CC1)NC(=O)N(CCBr)N=O
InChI
InChI=1S/C9H16BrN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKey
DEXQOZBXZOOXKW-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-cyclohexyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0426 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04988 153.7
[M+Na]+ 300.03182 159.2
[M-H]- 276.03532 160.7
[M+NH4]+ 295.07642 172.8
[M+K]+ 316.00576 150.4
[M+H-H2O]+ 260.03986 150.7
[M+HCOO]- 322.04080 175.7
[M+CH3COO]- 336.05645 204.2
[M+Na-2H]- 298.01727 159.0
[M]+ 277.04205 169.0
[M]- 277.04315 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.