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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.095286	153.9
[M+Na]+	272.077228	157.8
[M-H]-	248.080734	157.9
[M+NH4]+	267.121833	171.3
[M+K]+	288.051168	156.7
[M+H-H2O]+	232.085270	147.8
[M+HCOO]-	294.086211	173.2
[M+CH3COO]-	308.101861	199.8
[M+Na-2H]-	270.062676	157.0
[M]+	249.08746142	153.1
[M]-	249.08855858	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.