CID 94083

58494-43-2

Structural Information

Molecular Formula
C9H16ClN3O3
SMILES
C1CC[C@H]([C@@H](C1)NC(=O)N(CCCl)N=O)O
InChI
InChI=1S/C9H16ClN3O3/c10-5-6-13(12-16)9(15)11-7-3-1-2-4-8(7)14/h7-8,14H,1-6H2,(H,11,15)/t7-,8-/m1/s1
InChIKey
STQSMIAHSQBRBH-HTQZYQBOSA-N
Compound name
1-(2-chloroethyl)-3-[(1R,2R)-2-hydroxycyclohexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.08801 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.09529 153.0
[M+Na]+ 272.07723 160.0
[M+NH4]+ 267.12183 159.5
[M+K]+ 288.05117 155.8
[M-H]- 248.08073 154.5
[M+Na-2H]- 270.06268 156.2
[M]+ 249.08746 154.0
[M]- 249.08856 154.0
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.