CID 201901

Brn 1214662

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C1CC2(N(C1=O)CCO2)C3=CC=CC=C3

InChI

InChI=1S/C12H13NO2/c14-11-6-7-12(13(11)8-9-15-12)10-4-2-1-3-5-10/h1-5H,6-9H2

InChIKey

ASNBLPLNXVMPLE-UHFFFAOYSA-N

Compound name

7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 203.09464 Da
Monoisotopic Mass: 0.9
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]+	204.10192	142.9
[M+Na]+	226.08386	150.8
[M-H]-	202.08736	149.8
[M+NH4]+	221.12846	165.5
[M+K]+	242.05780	149.2
[M+H-H2O]+	186.09190	136.9
[M+HCOO]-	248.09284	163.5
[M+CH3COO]-	262.10849	156.4
[M+Na-2H]-	224.06931	147.6
[M]+	203.09409	141.4
[M]-	203.09519	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe