CID 10468498

Chembl3780993

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O

SMILES

C1C[C@]2(CC3=C1C=CC=C3Cl)COC(=N2)N

InChI

InChI=1S/C12H13ClN2O/c13-10-3-1-2-8-4-5-12(6-9(8)10)7-16-11(14)15-12/h1-3H,4-7H2,(H2,14,15)/t12-/m0/s1

InChIKey

OAXNLMLMEYQSSS-LBPRGKRZSA-N

Compound name

(3S)-5-chlorospiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 236.07164 Da
Monoisotopic Mass: 2.1
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]+	237.07892	150.6
[M+Na]+	259.06086	160.0
[M-H]-	235.06436	155.9
[M+NH4]+	254.10546	171.3
[M+K]+	275.03480	155.5
[M+H-H2O]+	219.06890	144.2
[M+HCOO]-	281.06984	165.6
[M+CH3COO]-	295.08549	163.2
[M+Na-2H]-	257.04631	156.7
[M]+	236.07109	149.0
[M]-	236.07219	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe