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 153.9
[M+Na]+ 272.07723 157.8
[M-H]- 248.08073 157.9
[M+NH4]+ 267.12183 171.3
[M+K]+ 288.05117 156.7
[M+H-H2O]+ 232.08527 147.8
[M+HCOO]- 294.08621 173.2
[M+CH3COO]- 308.10186 199.8
[M+Na-2H]- 270.06268 157.0
[M]+ 249.08746 153.1
[M]- 249.08856 153.1
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.