CID 102568581

1823591-68-9

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

C1C(ON=C1CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C11H11NO3/c13-11(14)10-7-9(12-15-10)6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,13,14)

InChIKey

FIAGCFBMENMADU-UHFFFAOYSA-N

Compound name

3-benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 205.0739 Da
Monoisotopic Mass: 1.3
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]+	206.081176	142.6
[M+Na]+	228.063118	149.8
[M-H]-	204.066624	147.4
[M+NH4]+	223.107723	159.6
[M+K]+	244.037058	148.5
[M+H-H2O]+	188.071160	135.6
[M+HCOO]-	250.072101	163.5
[M+CH3COO]-	264.087751	180.6
[M+Na-2H]-	226.048566	147.2
[M]+	205.07335142	142.6
[M]-	205.07444858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe