CID 10468498

S-18616

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

6
References

2
Patents

236.07164 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.